Nama : Astrid Alfira Noermawati

Nim : 20030234024
Kelas : KB 2020
TUGAS LITERASI DIGITAL
NON-SOLVENT
 METODE STO-3G
1) CH3COOH

2) C2H5OH
3) Transisi

4) CH3COOC2H5

5) H2O
Input File
1) CH3COOH
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE
COORD=UNIQUE MULT=1
ICHARG=0
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END

$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=STO NGAUSS=3 $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

C1
C 6.0 -1.41974 0.05796 0.23948
C 6.0 0.06536 0.09213 -0.01385
O 8.0 0.64318 -1.13073 -0.12331
O 8.0 0.70951 1.12668 -0.10045
H 1.0 -1.92738 0.68133 -0.50588
H 1.0 -1.62177 0.43410 1.24856
H 1.0 -1.81812 -0.95420 0.15831
H 1.0 0.02542 -1.88424 -0.03620
$END

2) C2H5OH
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE
 COORD=UNIQUE MULT=1
ICHARG=0
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END

$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=STO NGAUSS=3 $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

Cs

C 6.0 -1.24 0.38 0.00

C 6.0 -0.05 -0.56 -0.00
O 8.0 1.15 0.19 -0.00
H 1.0 -1.21 1.03 -0.88
H 1.0 -2.18 -0.17 0.00
H 1.0 -0.07 -1.20 -0.89
H 1.0 1.89 -0.44 -0.00
$END
3) Transisi
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE
COORD=UNIQUE MULT=1
ICHARG=1
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END
$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=STO NGAUSS=3 $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

C1
C 6.0 -2.66317 0.07385 0.12353
C 6.0 -1.30442 0.70049 -0.05022
O 8.0 -1.13512 1.90113 -0.20587
O 8.0 -0.24469 -0.24300 -0.05104
C 6.0 1.00857 0.25863 0.40527
C 6.0 2.11761 -0.50695 -0.29579
H 1.0 -0.46401 -1.09675 0.40543
O 8.0 1.96852 -1.87829 0.05293
H 1.0 -2.73064 -0.40099 1.11100
H 1.0 -2.84315 -0.66357 -0.66147
H 1.0 -3.43247 0.84749 0.05987
H 1.0 1.12386 1.32862 0.19614
H 1.0 1.05950 0.10690 1.48790
H 1.0 3.10064 -0.14973 0.03234
H 1.0 2.04914 -0.41366 -1.38713
H 1.0 2.81241 -2.32751 -0.18319
$END

4) CH3COOC2H5
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE
COORD=UNIQUE MULT=1
ICHARG=0
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END
$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=STO NGAUSS=3 $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

C1
C 6.0 -2.26684 -0.21149 0.18840
C 6.0 -0.90756 0.40136 0.02172
O 8.0 -0.71232 1.60366 -0.12091
O 8.0 0.06455 -0.55943 0.05051
C 6.0 1.39285 -0.03455 -0.08749
C 6.0 2.37964 -1.18185 -0.05147
H 1.0 -2.31878 -0.74024 1.14926
H 1.0 -2.47012 -0.89579 -0.63767
H 1.0 -3.02375 0.57608 0.18685
H 1.0 1.60392 0.65586 0.73356
H 1.0 1.48616 0.49837 -1.04289
H 1.0 2.19750 -1.87518 -0.87361
H 1.0 2.27436 -1.75457 0.87706
H 1.0 3.41008 -0.81432 -0.12271
$END

5) H2O
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE
COORD=UNIQUE MULT=1
ICHARG=0
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END

$BASIS GBASIS=STO NGAUSS=3 $END

$SCF DIRSCF=.T. $END
$GUESS GUESS=HUCKEL $END

$DATA

Cnv 2

O 8.0 0.00 -0.00 0.07

H 1.0 0.76 0.00 -0.53
$END

Output File Energi stabil

1) CH3COOH
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.064772 HARTREE/MOLECULE 14215.908178 CM**-1/MOLECULE
40.645362 KCAL/MOL 170.060194 kJ/mol

2) C2H5OH
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.086110 HARTREE/MOLECULE 18898.960412 CM**-1/MOLECULE
54.034894 KCAL/MOL 226.081995 kJ/mol

3) Transisi
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.144305 HARTREE/MOLECULE 31671.326650 CM**-1/MOLECULE
90.552958 KCAL/MOL 378.873575 kJ/mol

4) CH3COOC2H5
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.126700 HARTREE/MOLECULE 27807.414908 CM**-1/MOLECULE
79.505469 KCAL/MOL 332.650881 kJ/mol

5) H2O
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.024379 HARTREE/MOLECULE 5350.644324 CM**-1/MOLECULE
15.298275 KCAL/MOL 64.007983 kJ/mol
Komputasi Energi
CH3COOH = 170.060194 kJ/mol (E1)
C2H5OH = 226.081995 kJ/mol (E2)
Transisi = 378.873575 kJ/mol (E3)
CH3COOC2H5 = 332.650881 kJ/mol (E4)
H2O = 64.007983 kJ/mol (E5)
Perhitungan Energi
E1+ E 2 170.060194+226.081995 396.142189
E1,2 = = = = 198.0710945 kJ/mol
2 2 2
E3 = E3 = 378.873575 kJ/mol
E 4+ E 5 332.650881+64.007983 396.658864
E4,5 = = = = 198.329432 kJ/mol
2 2 2
Data dan Grafik

Energi Reaksi 198.0710945

Energi Transisi 378.873575
Energi Produk 198.329432
STO-3G
400
378.87
350

300 Dari grafik dapat

250
ditentukan :

200 198.07 198.33  Energi aktivasi

150
reaksi maju :
100 Ear = E3 ̶ E1,2 =
50
378.873575 -
198.0710945 =
0
0.5 1 1.5 2 2.5 3 3.5 180.8024805 kJ/mol
 Perubahan
entalpi reaksi:
∆Hreaksi = E4,5 ̶ E1,2 = 198.329432 ̶ 198.0710945 = 0.2583375 kJ/mol
 Energi aktivasi reaksi mundur/balik :
EaR = E3 ̶ E4,5 = 378.873575 ̶ 198.329432 = 180.544143 kJ/mol

Kesimpulan :
Dari data yang telah diperoleh,dapat ditarik kesimpulan bahwa reaksi yang berlangsung
bersifat eksoterm karena data entalpi bernilai negative yang menyebabkan adanya energi
bebas dan entalpi berkurang

 METODE 3-21G
1) CH3COOH
2) C2H5OH

3) Transisi

4) CH3COOC2H5
 5) H2O

Input File
1) CH3COOH
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE
COORD=UNIQUE MULT=1
ICHARG=0
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END
$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=N21 NGAUSS=3 $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

C1
C 6.0 -1.41310 0.13954 0.21851
C 6.0 0.07654 0.09770 -0.01238
O 8.0 0.79315 1.07802 -0.07672
O 8.0 0.55390 -1.16961 -0.12675
H 1.0 -1.64407 -0.25826 1.21318
H 1.0 -1.93048 -0.43377 -0.55389
H 1.0 -1.75997 1.17814 0.16411
H 1.0 -0.13014 -1.85736 -0.04851
$END

2) C2H5OH
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE
COORD=UNIQUE MULT=1
ICHARG=0
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END

$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=N21 NGAUSS=3 $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END
$DATA

Cs

C 6.0 -1.28 0.23 -0.00

C 6.0 0.02 -0.56 0.00
O 8.0 1.12 0.34 0.00
H 1.0 -1.33 0.88 -0.88
H 1.0 -2.14 -0.44 -0.00
H 1.0 0.08 -1.20 -0.89
H 1.0 1.93 -0.20 0.00
$END

3) Transisi
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE
COORD=UNIQUE MULT=1
ICHARG=1
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END

$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=N21 NGAUSS=3 $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

C1
C 6.0 -2.62533 0.19093 0.10678
C 6.0 -1.24799 0.78907 -0.01640
O 8.0 -1.03261 1.99270 -0.02487
O 8.0 -0.22941 -0.19038 -0.12694
C 6.0 1.07397 0.27521 0.20300
C 6.0 2.09669 -0.71600 -0.32969
H 1.0 -0.43002 -1.01573 0.38986
O 8.0 1.74112 -2.01313 0.15326
H 1.0 -2.73969 -0.26924 1.09731
H 1.0 -2.78704 -0.55672 -0.67336
H 1.0 -3.37623 0.97639 -0.00550
H 1.0 1.27198 1.26516 -0.22597
H 1.0 1.14554 0.34148 1.29728
H 1.0 3.10158 -0.46141 0.01136
H 1.0 2.08580 -0.74452 -1.42755
H 1.0 2.49111 -2.60995 -0.05395
$END

4) CH3COOC2H5
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE
COORD=UNIQUE MULT=1
ICHARG=0
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END

$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=N21 NGAUSS=3 $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

C1
C 6.0 -2.24265 0.34667 0.18582
C 6.0 -0.75358 0.38740 0.00476
O 8.0 -0.12858 1.41082 -0.24485
O 8.0 -0.24565 -0.87358 0.15546
C 6.0 1.14241 -1.19983 -0.07397
C 6.0 2.17473 -0.08092 -0.02254
H 1.0 -2.48427 0.03636 1.20935
H 1.0 -2.68473 -0.34394 -0.53629
H 1.0 -2.66055 1.33975 0.01404
H 1.0 1.20820 -1.71965 -1.03075
H 1.0 1.40707 -1.93601 0.69471
H 1.0 2.06129 0.52781 0.87599
H 1.0 2.08707 0.57607 -0.89581
H 1.0 3.18422 -0.49756 -0.03269
$END

5) H2O
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE
COORD=UNIQUE MULT=1
ICHARG=0
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END

$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=N21 NGAUSS=3 $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

Cnv 2

O 8.0 0.00 -0.00 0.07

H 1.0 0.76 0.00 -0.53
$END
Output File Energi stabil
1) CH3COOH
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.060929 HARTREE/MOLECULE 13372.465889 CM**-1/MOLECULE
38.233837 KCAL/MOL 159.970374 kJ/mol

2) C2H5OH
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.079818 HARTREE/MOLECULE 17518.129451 CM**-1/MOLECULE
50.086896 KCAL/MOL 209.563572 kJ/mol

3) Transisi
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.132775 HARTREE/MOLECULE 29140.753244 CM**-1/MOLECULE
83.317678 KCAL/MOL 348.601165 kJ/mol

4) CH3COOC2H5
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.119038 HARTREE/MOLECULE 26125.785209 CM**-1/MOLECULE
74.697443 KCAL/MOL 312.534103 kJ/mol

5) H2O
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.019715 HARTREE/MOLECULE 4326.885908 CM**-1/MOLECULE
12.371200 KCAL/MOL 51.761101 kJ/mol
Komputasi Energi
CH3COOH = 159.970374 kJ/mol (E1)
C2H5OH = 209.563572 kJ/mol (E2)
Transisi = 348.601165 kJ/mol (E3)
CH3COOC2H5 = 312.534103 kJ/mol (E4)
H2O = 51.761101 kJ/mol (E5)
Perhitungan Energi
E1+ E 2 159.970374+209.563572 369.533946
E1,2 = = = = 184.766973 kJ/mol
2 2 2
E3 = E3 = 348.601165 kJ/mol
E 4+ E 5 312.534103+ 51.761101 364.295204
E4,5 = = = = 182.147602 kJ/mol
2 2 2
Data dan Grafik

Energi Reaksi 184.766973

Energi Transisi 348.601165
Energi Produk 182.147602

3-21G
3-21G
400

350 348.6

300

250

200
184.77 182.15
150

100

50

0
0.5 1 1.5 2 2.5 3 3.5

Dari grafik dapat ditentukan :

 Energi aktivasi reaksi maju :
Ear = E3 ̶ E1,2 = 348.601165 ̶ 184.766973 = 163.8342 kJ/mol
 Perubahan entalpi reaksi:
∆Hreaksi = E4,5 ̶ E1,2 = 182.147602 ̶ 184.766973 = -2.61937kJ/mol
 Energi aktivasi reaksi mundur/balik :
EaR = E3 ̶ E4,5 =348.601165 ̶ 182.147602 = 166.4536kJ/mol
Kesimpulan :
Dari data yang telah diperoleh,dapat ditarik kesimpulan bahwa reaksi yang berlangsung
bersifat eksoterm karena data entalpi bernilai negative yang menyebabkan adanya energi
bebas dan entalpi berkurang
 METODE 6-31G
1) CH3COOH

2) C2H5OH

3) Transisi
 4) CH3COOC2H5

5) H2O

Input File
1) CH3COOH
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE
COORD=UNIQUE MULT=1
ICHARG=0
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END

$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=N31 NGAUSS=6

NDFUNC=1 NPFUNC=0 $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

C1
C 6.0 -1.42051 -0.04551 0.21368
C 6.0 0.06114 0.10265 -0.01568
O 8.0 0.63598 1.17356 -0.09454
O 8.0 0.71295 -1.08571 -0.10321
H 1.0 -1.60559 -0.37799 1.23903
H 1.0 -1.84595 -0.75333 -0.50376
H 1.0 -1.90611 0.92280 0.05905
H 1.0 0.13500 -1.86617 -0.01344
$END

2) C2H5OH
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE
COORD=UNIQUE MULT=1
ICHARG=0
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END

$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=N31 NGAUSS=6
NDFUNC=1 NPFUNC=0 $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

Cs

C 6.0 -1.26 0.29 -0.00

C 6.0 -0.01 -0.56 0.00
O 8.0 1.13 0.28 0.00
H 1.0 -1.29 0.94 -0.88
H 1.0 -2.16 -0.33 -0.00
H 1.0 0.02 -1.20 -0.89
H 1.0 1.91 -0.31 0.00
$END

3) Transisi
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=g3mp2
COORD=UNIQUE MULT=1
ICHARG=1
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END

$STATPT IHREP=20 $END

$BASIS GBASIS=N31 NGAUSS=6

NDFUNC=1 NPFUNC=0 $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

C1
C 6.0 -2.60500 0.33929 0.28752
C 6.0 -1.21864 0.83655 -0.02986
O 8.0 -0.95476 2.00991 -0.25320
O 8.0 -0.25359 -0.19934 -0.09346
C 6.0 1.03601 0.15806 0.38755
C 6.0 2.06432 -0.72742 -0.29600
H 1.0 -0.54952 -1.05701 0.31009
O 8.0 1.71806 -2.08205 -0.00877
H 1.0 -2.60451 -0.19680 1.24350
H 1.0 -2.95896 -0.31576 -0.51125
H 1.0 -3.28849 1.19218 0.37211
H 1.0 1.05135 0.00095 1.47041
H 1.0 1.27167 1.21001 0.18196
H 1.0 3.06777 -0.51953 0.07994
H 1.0 2.05180 -0.59169 -1.38546
H 1.0 2.48148 -2.63485 -0.27847
$END

4) CH3COOC2H5
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=HESSIAN
COORD=UNIQUE MULT=1
ICHARG=0
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END

$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=N31 NGAUSS=6

NDFUNC=1 NPFUNC=0 $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

C1
C 6.0 -2.20250 -0.52862 0.24575
C 6.0 -0.83617 0.04258 0.00918
O 8.0 -0.65433 1.22170 -0.24017
O 8.0 0.12523 -0.93290 0.11858
C 6.0 1.53007 -0.64652 -0.06427
C 6.0 1.99368 0.80770 -0.06642
H 1.0 -2.25269 -0.97664 1.23854
H 1.0 -2.44261 -1.26309 -0.52996
H 1.0 -2.93813 0.28022 0.19620
H 1.0 1.85252 -1.13358 -0.99239
H 1.0 2.04868 -1.16232 0.74683
H 1.0 1.62872 1.34509 0.81794
H 1.0 1.64173 1.33337 -0.95720
H 1.0 3.08333 0.86166 -0.06965
$END

5) H2O
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE
COORD=UNIQUE MULT=1
ICHARG=0
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END

$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=N31 NGAUSS=6

NDFUNC=1 NPFUNC=0 $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

Cnv 2
O 8.0 0.00 -0.00 0.07
H 1.0 0.76 0.00 -0.53
$END

Output File Energi stabil

1) CH3COOH
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.061666 HARTREE/MOLECULE 13534.215822 CM**-1/MOLECULE
38.696304 KCAL/MOL 161.905335 kJ/mol

2) C2H5OH
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.080224 HARTREE/MOLECULE 17607.164542 CM**-1/MOLECULE
50.341460 KCAL/MOL 210.628669 kJ/mol

3) Transisi
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.143174 HARTREE/MOLECULE 31423.102273 CM**-1/MOLECULE
89.843248 KCAL/MOL 382.704516 kJ/mol

4) CH3COOC2H5
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.118723 HARTREE/MOLECULE 26056.677607 CM**-1/MOLECULE
74.499854 KCAL/MOL 311.707391 kJ/mol

5) H2O
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.021153 HARTREE/MOLECULE 4642.445584 CM**-1/MOLECULE
13.273431 KCAL/MOL 55.536037 kJ/mol

Komputasi Energi
CH3COOH = 161.905335 kJ/mol (E1)
C2H5OH = 210.628669 kJ/mol (E2)
Transisi = 382.704516 kJ/mol (E3)
CH3COOC2H5 = 311.707391 kJ/mol (E4)
H2O = 55.536037 kJ/mol (E5)

Perhitungan Energi
 E1+ E 2 161.905335+ 210.628669 372.534004
E1,2 = = = = 186.267002kJ/mol
2 2 2
E3 = E3 = 382.704516 kJ/mol
E 4+ E 5 311.707391+55.536037 367.243428
E4,5 = = = = 183.621714 kJ/mol
2 2 2

Data dan Grafik

Energi Reaksi 186.267002

Energi Transisi 382.704516
Energi Produk 183.621714

6-31*G
6-31G
450

400
382.7
350

300

250

200
186.27 183.62
150

100

50

0
0.5 1 1.5 2 2.5 3 3.5

Dari grafik dapat ditentukan :

 Energi aktivasi reaksi maju :
Ear = E3 ̶ E1,2 = 382.704516  186.267002 = 196.4375kJ/mol
 Perubahan entalpi reaksi:
∆Hreaksi = E4,5 ̶ E1,2 = 183.621714 186.267002 = -2.64529 kJ/mol
 Energi aktivasi reaksi mundur/balik :
EaR = E3 ̶ E4,5 = 382.704516  183.621714 =199.0828 kJ/mol

Kesimpulan :
Dari data yang telah diperoleh,dapat ditarik kesimpulan bahwa reaksi yang berlangsung
bersifat eksoterm karena data entalpi bernilai negative yang menyebabkan adanya energi
bebas dan entalpi berkurang
 METODE 6-311G**
1) CH3COOH

2) C2H5OH

3) Transisi
 4) CH3COOC2H5

5) H2O

Input File
 1) CH3COOH
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE
COORD=UNIQUE MULT=1
ICHARG=0
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END

$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=N311 NGAUSS=6

NDFUNC=1 NPFUNC=1 $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

C1
C 6.0 -1.41062 0.16895 0.21710
C 6.0 0.07781 0.09518 -0.01309
O 8.0 0.81371 1.06121 -0.07651
O 8.0 0.53212 -1.18030 -0.12524
H 1.0 -1.64831 -0.20536 1.21925
H 1.0 -1.93986 -0.40829 -0.54381
H 1.0 -1.73719 1.21332 0.14240
H 1.0 -0.16427 -1.85461 -0.04506
$END

2) C2H5OH
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE
COORD=UNIQUE MULT=1
 ICHARG=0
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END

$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=N311 NGAUSS=6

NDFUNC=1 NPFUNC=1 $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

Cs

C 6.0 -1.24 0.42 0.00

C 6.0 -0.07 -0.55 -0.00
O 8.0 1.16 0.16 0.00
H 1.0 -1.21 1.06 -0.88
H 1.0 -2.19 -0.13 -0.00
H 1.0 -0.10 -1.19 -0.89
H 1.0 1.87 -0.51 -0.00
$END

3) Transisi
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=g3mp2
COORD=UNIQUE MULT=1
ICHARG=1
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END

$STATPT IHREP=20 $END
$BASIS GBASIS=N311 NGAUSS=6
NDFUNC=1 NPFUNC=1 $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

C1
C 6.0 -2.79970 0.28929 0.27514
C 6.0 -1.31906 0.42478 0.02218
O 8.0 -0.72380 1.47603 0.15306
O 8.0 -0.70563 -0.78734 -0.39910
C 6.0 0.63162 -1.02372 0.05929
C 6.0 1.64885 0.12242 -0.11086
H 1.0 -1.27260 -1.56279 -0.18020
O 8.0 2.96532 -0.41018 -0.00045
H 1.0 -2.96345 -0.12588 1.27138
H 1.0 -3.26363 -0.35172 -0.47798
H 1.0 -3.26928 1.27895 0.21466
H 1.0 0.99364 -1.89787 -0.49517
H 1.0 0.59881 -1.34205 1.10431
H 1.0 1.53571 0.87220 0.67597
H 1.0 1.55644 0.60500 -1.08643
H 1.0 3.59707 0.33321 -0.04070
$END

4) CH3COOC2H5
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=HESSIAN
COORD=UNIQUE MULT=1
ICHARG=0
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END

$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=N311 NGAUSS=6
NDFUNC=1 NPFUNC=1 $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

C1
C 6.0 -2.26009 0.19135 0.19976
C 6.0 -0.77767 0.33500 0.00412
O 8.0 -0.23017 1.38833 -0.27306
O 8.0 -0.17973 -0.88928 0.17665
C 6.0 1.22326 -1.11511 -0.06945
C 6.0 2.17218 0.07627 -0.03248
H 1.0 -2.47143 -0.12656 1.22723
H 1.0 -2.66312 -0.52758 -0.51704
H 1.0 -2.74406 1.16083 0.02908
H 1.0 1.31440 -1.63023 -1.02750
H 1.0 1.55034 -1.83018 0.69640
H 1.0 2.02741 0.67353 0.86976
H 1.0 2.02402 0.72706 -0.90286
H 1.0 3.20912 -0.26508 -0.05896
$END

5) H2O
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE
COORD=UNIQUE MULT=1
ICHARG=0
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END

$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=N311 NGAUSS=6
NDFUNC=1 NPFUNC=1 $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

Cnv 2

O 8.0 0.00 -0.00 0.07

H 1.0 0.76 0.00 -0.53
$END

Output File Energi stabil

1) CH3COOH
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.061236 HARTREE/MOLECULE 13439.815095 CM**-1/MOLECULE
38.426398 KCAL/MOL 160.776050 kJ/mol

2) C2H5OH
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.079679 HARTREE/MOLECULE 17487.454612 CM**-1/MOLECULE
49.999192 KCAL/MOL 209.196619 kJ/mol

3) Transisi
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.107817 HARTREE/MOLECULE 23663.109873 CM**-1/MOLECULE
67.656294 KCAL/MOL 382.690591 kJ/mol

4) CH3COOC2H5
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.117372 HARTREE/MOLECULE 25760.090782 CM**-1/MOLECULE
73.651869 KCAL/MOL 308.159421 kJ/mol

5) H2O
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.021287 HARTREE/MOLECULE 4672.010669 CM**-1/MOLECULE
13.357962 KCAL/MOL 55.889714 kJ/mol

Komputasi Energi
CH3COOH = 160.776050 kJ/mol (E1)
C2H5OH = 209.196619 kJ/mol (E2)
Transisi = 382.690591 kJ/mol (E3)
CH3COOC2H5 = 308.159421 kJ/mol (E4)
H2O = 55.889714 kJ/mol (E5)

Perhitungan Energi
E1+ E 2 160.776050+ 209.196619 369.972669
E1,2 = = = = 184.9863345 kJ/mol
2 2 2
E3 = E3 = 382.690591 kJ/mol
E 4+ E 5 308.159421+55.889714 364.049135
E4,5 = = = = 182.0245675 kJ/mol
2 2 2

Data dan Grafik

Energi Reaksi 184.9863345

Energi Transisi 382.690591
Energi Produk 182.0245675

6-311**G
6-311G
450

400
382.69
350

300

250

200
184.99 182.02
150

100

50

0
0.5 1 1.5 2 2.5 3 3.5

Dari grafik dapat ditentukan :

 Energi aktivasi reaksi maju :
Ear = E3 ̶ E1,2 = 382.690591  184.9863345 = 197.7043 kJ/mol

 Perubahan entalpi reaksi:

∆Hreaksi = E4,5 ̶ E1,2 = 182.0245675184.9863345 = -2.96177 kJ/mol
  Energi aktivasi reaksi mundur/balik :
EaR = E3 ̶ E4,5 = 382.690591 182.0245675 = 200.666 kJ/mol
Kesimpulan :
Dari data yang telah diperoleh,dapat ditarik kesimpulan bahwa reaksi yang berlangsung
bersifat eksoterm karena data entalpi bernilai negative yang menyebabkan adanya energi
bebas dan entalpi berkurang

 METODE 6-311G**+
1) CH3COOH

2) C2H5OH
3) Transisi

4) CH3COOC2H5

5) H2O
Input File
1) CH3COOH
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE
COORD=UNIQUE MULT=1
ICHARG=0
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END

$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=N311 NGAUSS=6

NDFUNC=1 NPFUNC=1 DIFFSP=.T. $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

C1
C 6.0 -1.41988 -0.04083 0.21538
C 6.0 0.06184 0.10287 -0.01472
O 8.0 0.64101 1.17142 -0.09272
O 8.0 0.70739 -1.08838 -0.10722
H 1.0 -1.60359 -0.40740 1.22931
H 1.0 -1.85239 -0.72022 -0.52495
H 1.0 -1.89839 0.93614 0.09781
H 1.0 0.12432 -1.86517 -0.01824
$END

2) C2H5OH
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE
COORD=UNIQUE MULT=1
ICHARG=0
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END

$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=N311 NGAUSS=6

NDFUNC=1 NPFUNC=1 DIFFSP=.T. $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

Cs

C 6.0 -1.21 0.47 0.00

C 6.0 -0.10 -0.56 0.00
O 8.0 1.16 0.11 -0.00
H 1.0 -1.14 1.12 -0.88
H 1.0 -2.19 -0.01 0.00
H 1.0 -0.16 -1.19 -0.89
H 1.0 1.85 -0.58 -0.00
$END
 3) Transisi
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=g3mp2
COORD=UNIQUE MULT=1
ICHARG=1
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END

$STATPT IHREP=20 $END

$BASIS GBASIS=N311 NGAUSS=6

NDFUNC=1 NPFUNC=1 DIFFSP=.T. $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

C1
C 6.0 -2.78703 0.36263 0.30209
C 6.0 -1.30700 0.43273 0.01602
O 8.0 -0.69200 1.47991 -0.02390
O 8.0 -0.74382 -0.84517 -0.25525
C 6.0 0.65499 -1.06241 -0.02235
C 6.0 1.62767 0.12665 -0.03302
H 1.0 -1.27915 -1.57089 0.14140
O 8.0 2.94594 -0.40072 0.00317
H 1.0 -2.95706 -0.08125 1.28913
H 1.0 -3.29462 -0.22225 -0.46870
H 1.0 -3.20487 1.37668 0.29346
H 1.0 0.97534 -1.76551 -0.80202
H 1.0 0.76748 -1.61643 0.91411
H 1.0 1.49645 0.76477 0.85078
H 1.0 1.52656 0.72590 -0.94174
H 1.0 3.57114 0.34672 -0.02496
$END

4) CH3COOC2H5
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=HESSIAN
COORD=UNIQUE MULT=1
ICHARG=0
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END

$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=N311 NGAUSS=6

NDFUNC=1 NPFUNC=1 DIFFSP=.T. $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

C1
C 6.0 -2.24029 -0.31919 0.27522
C 6.0 -0.83024 0.12534 0.01578
O 8.0 -0.54014 1.28067 -0.24292
O 8.0 0.03481 -0.93592 0.11932
C 6.0 1.45923 -0.78986 -0.08441
C 6.0 2.06822 0.60876 -0.08126
H 1.0 -2.31726 -0.74540 1.28142
H 1.0 -2.54913 -1.04354 -0.47922
H 1.0 -2.90339 0.54794 0.21869
H 1.0 1.71883 -1.30294 -1.01232
H 1.0 1.93305 -1.36072 0.72422
H 1.0 1.76892 1.17601 0.80293
H 1.0 1.76699 1.17262 -0.97202
H 1.0 3.16167 0.54907 -0.09437
$END

5) H2O
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE
COORD=UNIQUE MULT=1
ICHARG=0
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END

$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=N311 NGAUSS=6

NDFUNC=1 NPFUNC=1 DIFFSP=.T. $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

Cnv 2

O 8.0 0.00 -0.00 0.07

H 1.0 0.76 0.00 -0.53
$END

Output File Energi stabil

1) CH3COOH
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.061068 HARTREE/MOLECULE 13402.770422 CM**-1/MOLECULE
38.320482 KCAL/MOL 160.332897 kJ/mol

2) C2H5OH
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.079524 HARTREE/MOLECULE 17453.539109 CM**-1/MOLECULE
49.902223 KCAL/MOL 208.790899 kJ/mol

3) Transisi
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
 0.140241 HARTREE/MOLECULE 30779.429065 CM**-1/MOLECULE
88.002892 KCAL/MOL 382.690715 kJ/mol

4) CH3COOC2H5
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.117342 HARTREE/MOLECULE 25753.573580 CM**-1/MOLECULE
73.633236 KCAL/MOL 308.081458 kJ/mol

5) H2O
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.021260 HARTREE/MOLECULE 4665.994998 CM**-1/MOLECULE
13.340763 KCAL/MOL 55.817750 kJ/mol

Komputasi Energi
CH3COOH = 160.332897 kJ/mol (E1)
C2H5OH = 208.790899 kJ/mol (E2)
Transisi = 382.690715 kJ/mol (E3)
CH3COOC2H5 = 308.081458 kJ/mol (E4)
H2O = 55.817750 kJ/mol (E5)
Perhitungan Energi
E1+ E 2 160.332897+208.790899 369.123796
E1,2 = = = = 184.561898 kJ/mol
2 2 2
E3 = E3 = 382.690715 kJ/mol
E 4+ E 5 308.081458+ 55.817750 363.899208
E4,5 = = = = 181.949604 kJ/mol
2 2 2

Data dan Grafik

Energi Reaksi 184.561898

Energi Transisi 382.690715
Energi Produk 181.949604
 6-311**+G
6-311G+
450

400
382.69
350

300

250

200
184.56 181.95
150

100

50

0
0.5 1 1.5 2 2.5 3 3.5

Dari grafik dapat ditentukan :

 Energi aktivasi reaksi maju :
Ear = E3 ̶ E1,2 = 382.690715184.561898 =198.1288 kJ/mol
 Perubahan entalpi reaksi:
∆Hreaksi = E4,5 ̶ E1,2 = 181.949604  184.561898 = -2.612294 kJ/mol
 Energi aktivasi reaksi mundur/balik :
EaR = E3 ̶ E4,5 =382.690715  181.949604 =200.7411 kJ/mol

Kesimpulan :
Dari data yang telah diperoleh,dapat ditarik kesimpulan bahwa reaksi yang berlangsung
bersifat eksoterm karena data entalpi bernilai negative yang menyebabkan adanya energi
bebas dan entalpi berkurang

SOLVENT (WATER)

 METODE STO-3G
1) CH3COOH
2) C2H5OH

3) Transisi

4) CH3COOC2H5
 5) H2O

Input File
1) CH3COOH
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE
COORD=UNIQUE MULT=1
ICHARG=0
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END
$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=STO NGAUSS=3 $END

$PCM SOLVNT=H2O $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

C1
C 6.0 -1.41745 -0.08223 0.22025
C 6.0 0.05841 0.10366 -0.01431
O 8.0 0.60706 1.19014 -0.09407
O 8.0 0.73814 -1.06697 -0.11085
H 1.0 -1.58694 -0.46996 1.22900
H 1.0 -1.83557 -0.76137 -0.52894
H 1.0 -1.92259 0.88308 0.12138
H 1.0 0.17767 -1.86163 -0.02140
$END

2) C2H5OH
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE
COORD=UNIQUE MULT=1
ICHARG=0
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END

$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=STO NGAUSS=3 $END

$PCM SOLVNT=H2O $END

$SCF DIRSCF=.T. $END
$GUESS GUESS=HUCKEL $END

$DATA

Cs

C 6.0 -1.26 0.31 0.00

C 6.0 -0.02 -0.56 -0.00
O 8.0 1.14 0.26 -0.00
H 1.0 -1.28 0.96 -0.88
H 1.0 -2.17 -0.30 0.00
H 1.0 -0.00 -1.20 -0.89
H 1.0 1.91 -0.33 -0.00
$END

3) Transisi
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE
COORD=UNIQUE MULT=1
ICHARG=1
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END

$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=STO NGAUSS=3 $END

$PCM SOLVNT=H2O $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA
 C1
C 6.0 -2.59937 -0.33015 0.07655
C 6.0 -1.37018 0.53407 -0.03616
O 8.0 -1.39787 1.75651 -0.02443
O 8.0 -0.17892 -0.22100 -0.16230
C 6.0 1.00904 0.49528 0.15362
C 6.0 2.20804 -0.32243 -0.30335
H 1.0 -0.20540 -1.06278 0.36656
O 8.0 2.05128 -1.63208 0.24673
H 1.0 -2.59956 -0.84656 1.04575
H 1.0 -2.62576 -1.06035 -0.73579
H 1.0 -3.49308 0.29450 0.01094
H 1.0 1.04202 0.64504 1.23731
H 1.0 1.02815 1.47334 -0.34375
H 1.0 3.14084 0.11728 0.05680
H 1.0 2.24349 -0.40843 -1.39279
H 1.0 2.89836 -2.10563 0.10450
$END

4) CH3COOC2H5
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE
COORD=UNIQUE MULT=1
ICHARG=0
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END

$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=STO NGAUSS=3 $END

$PCM SOLVNT=H2O $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END
$DATA

C1
C 6.0 -2.25866 0.07799 0.26057
C 6.0 -0.79558 0.29394 0.00132
O 8.0 -0.32628 1.33830 -0.41789
O 8.0 -0.11372 -0.86535 0.27415
C 6.0 1.26172 -1.03283 -0.12111
C 6.0 2.18174 0.17369 0.01353
H 1.0 -2.41449 -0.24592 1.28999
H 1.0 -2.64964 -0.66809 -0.44063
H 1.0 -2.79963 1.01816 0.10663
H 1.0 1.28254 -1.41887 -1.14246
H 1.0 1.65738 -1.83117 0.51941
H 1.0 2.02675 0.69375 0.96028
H 1.0 2.01582 0.88629 -0.79698
H 1.0 3.23002 -0.13905 -0.05217
$END

5) H2O
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE
COORD=UNIQUE MULT=1
ICHARG=0
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END

$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=STO NGAUSS=3 $END

$PCM SOLVNT=H2O $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END
$DATA

Cnv 2

O 8.0 0.00 -0.00 0.07

H 1.0 0.76 0.00 -0.53
$END

Output File Energi stabil

1) CH3COOH
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.064769 HARTREE/MOLECULE 14215.108760 CM**-1/MOLECULE
40.643076 KCAL/MOL 170.050631 kJ/mol

2) C2H5OH
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.086060 HARTREE/MOLECULE 18888.023462 CM**-1/MOLECULE
54.003623 KCAL/MOL 225.951160 kJ/mol

3) Transisi
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.145236 HARTREE/MOLECULE 31875.549348 CM**-1/MOLECULE
91.136860 KCAL/MOL 381.316624 kJ/mol

4) CH3COOC2H5
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.126701 HARTREE/MOLECULE 27807.744880 CM**-1/MOLECULE
79.506412 KCAL/MOL 332.654828 kJ/mol

5) H2O
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.021652 HARTREE/MOLECULE 4752.046993 CM**-1/MOLECULE
13.586798 KCAL/MOL 56.847162 kJ/mol
Komputasi Energi
CH3COOH = 170.050631 kJ/mol (E1)
C2H5OH = 225.951160 kJ/mol (E2)
Transisi = 381.316624 kJ/mol (E3)
CH3COOC2H5 = 332.654828 kJ/mol (E4)
H2O = 56.847162 kJ/mol (E5)
Perhitungan Energi
E1+ E 2 170.050631+225.951160 396,001791
E1,2 = = = = 198,0008955 kJ/mol
2 2 2
E3 = E3 = 381.316624 kJ/mol
E 4+ E 5 332.654828+ 56.847162 389,50199
E4,5 = = = = 194,750995 kJ/mol
2 2 2

Data dan Grafik

Energi Reaksi 198,0008955

Energi Transisi 381,316624
Energi Produk 194,750995

STO-3G SLV
450

400

350

300

250

200

150

100

50

0
0.5 1 1.5 2 2.5 3 3.5

Dari grafik dapat ditentukan :

 Energi aktivasi reaksi maju :
Ear = E3 ̶ E1,2 = 381.316624  198,0008955 = 183,3157285 kJ/mol
 Perubahan entalpi reaksi:
∆Hreaksi = E4,5 ̶ E1,2 = 194,750995  198,0008955 = -3,2499005 kJ/mol
 Energi aktivasi reaksi mundur/balik :
EaR = E3 ̶ E4,5 = 381.316624  194,750995 = 186,565629 kJ/mol
Kesimpulan :
Dari data yang telah diperoleh,dapat ditarik kesimpulan bahwa reaksi yang berlangsung
bersifat eksoterm karena data entalpi bernilai negative yang menyebabkan adanya energi
bebas dan entalpi berkurang

 METODE 3-21G
1) CH3COOH

2) C2H5OH

3) Transisi
4) CH3COOC2H5

5) H2O
Input File
1) CH3COOH
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE
COORD=UNIQUE MULT=1
ICHARG=0
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END

$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=N21 NGAUSS=3 $END

$PCM SOLVNT=H2O $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

C1
C 6.0 -1.40988 -0.12476 0.24698
C 6.0 0.05537 0.10627 -0.01533
O 8.0 0.56682 1.20718 -0.11446
O 8.0 0.76936 -1.04455 -0.11672
H 1.0 -1.54743 -0.53515 1.25143
H 1.0 -1.82524 -0.80002 -0.50678
H 1.0 -1.94184 0.82901 0.17886
H 1.0 0.23632 -1.85470 -0.01278
$END

2) C2H5OH
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE
COORD=UNIQUE MULT=1
ICHARG=0
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END

$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=N21 NGAUSS=3 $END

$PCM SOLVNT=H2O $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

Cs

C 6.0 -1.27 0.30 0.00

C 6.0 -0.02 -0.56 0.00
O 8.0 1.14 0.27 -0.00
H 1.0 -1.29 0.95 -0.88
H 1.0 -2.17 -0.33 0.00
H 1.0 0.01 -1.19 -0.89
H 1.0 1.91 -0.32 -0.00
$END

3) Transisi
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE
COORD=UNIQUE MULT=1
ICHARG=1
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END

$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=N21 NGAUSS=3 $END

$PCM SOLVNT=H2O $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

C1
C 6.0 -2.61749 -0.04430 0.22061
C 6.0 -1.31828 0.66240 -0.07554
O 8.0 -1.23354 1.86041 -0.27023
O 8.0 -0.20749 -0.22163 -0.13910
C 6.0 1.03295 0.38560 0.20649
C 6.0 2.16298 -0.51913 -0.26371
H 1.0 -0.33457 -1.05323 0.37989
O 8.0 1.92614 -1.81998 0.26986
H 1.0 -2.54607 -0.58029 1.16987
H 1.0 -2.86011 -0.74004 -0.59051
H 1.0 -3.42239 0.69619 0.30116
H 1.0 1.06465 0.49390 1.29980
H 1.0 1.14462 1.37079 -0.25170
H 1.0 3.12641 -0.14702 0.09358
H 1.0 2.18859 -0.59042 -1.35825
H 1.0 2.74901 -2.34386 0.12366
$END

4) CH3COOC2H5
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE
COORD=UNIQUE MULT=1
ICHARG=0
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END

$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=N21 NGAUSS=3 $END

$PCM SOLVNT=H2O $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

C1
C 6.0 -2.21534 0.01312 0.49583
C 6.0 -0.83866 0.15485 -0.08919
O 8.0 -0.57578 0.85993 -1.04975
O 8.0 0.03879 -0.66807 0.56862
C 6.0 1.34158 -0.81320 -0.02754
C 6.0 2.20306 0.43342 0.11410
H 1.0 -2.16091 -0.08443 1.58157
H 1.0 -2.70644 -0.86063 0.06167
H 1.0 -2.79930 0.91217 0.26891
H 1.0 1.82844 -1.64175 0.49127
H 1.0 1.24306 -1.11211 -1.07886
H 1.0 2.16691 0.82237 1.13345
H 1.0 1.86315 1.23132 -0.54856
H 1.0 3.24562 0.21002 -0.14612
$END

5) H2O
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE
COORD=UNIQUE MULT=1
ICHARG=0
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END

$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=N21 NGAUSS=3 $END

$PCM SOLVNT=H2O $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

Cnv 2

O 8.0 0.00 -0.00 0.07

H 1.0 0.76 0.00 -0.53
$END

Output File Energi stabil

1) CH3COOH
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
 0.061045 HARTREE/MOLECULE 13397.838362 CM**-1/MOLECULE
38.306381 KCAL/MOL 160.273896 kJ/mol

2) C2H5OH
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.079915 HARTREE/MOLECULE 17539.324720 CM**-1/MOLECULE
50.147496 KCAL/MOL 209.817124 kJ/mol

3) Transisi
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.138158 HARTREE/MOLECULE 30322.114013 CM**-1/MOLECULE
86.695361 KCAL/MOL 362.733392 kJ/mol

4) CH3COOC2H5
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.118710 HARTREE/MOLECULE 26053.755730 CM**-1/MOLECULE
74.491500 KCAL/MOL 311.672438 kJ/mol

5) H2O
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.019859 HARTREE/MOLECULE 4358.616110 CM**-1/MOLECULE
12.461921 KCAL/MOL 52.140679 kJ/mol

Komputasi Energi
CH3COOH = 160.273896 kJ/mol (E1)
C2H5OH = 209.817124 kJ/mol (E2)
Transisi = 362.733392 kJ/mol (E3)
CH3COOC2H5 = 311.672438 kJ/mol (E4)
H2O = 52.140679 kJ/mol (E5)

Perhitungan Energi
E1+ E 2 160.273896+209.817124 370,09102
E1,2 = = = = 185,04551 kJ/mol
2 2 2
E3 = E3 = 362.733392 kJ/mol
E 4+ E 5 311.672438+52.140679 363,813117
E4,5 = = = = 181,9065585 kJ/mol
2 2 2
Data dan Grafik

Energi Reaksi 185,04551

Energi Transisi 362,733392
Energi Produk 181,9065585

3-21G SLV
400

350

300

250

200

150

100

50

0
0.5 1 1.5 2 2.5 3 3.5

Dari grafik dapat ditentukan :

 Energi aktivasi reaksi maju :
Ear = E3 ̶ E1,2 = 362,733392  185,04551 = 177,6878 kJ/mol
 Perubahan entalpi reaksi:
∆Hreaksi = E4,5 ̶ E1,2 = 181,9065585  185,04551 = -3,1389515 kJ/mol
 Energi aktivasi reaksi mundur/balik :
EaR = E3 ̶ E4,5 = 362,733392  181,9065585 = 180,8268335 kJ/mol
Kesimpulan :
Dari data yang telah diperoleh,dapat ditarik kesimpulan bahwa reaksi yang berlangsung
bersifat eksoterm karena data entalpi bernilai negative yang menyebabkan adanya energi
bebas dan entalpi berkurang

 METODE 6-31G
1) CH3COOH
2) C2H5OH

3) Transisi
 4) CH3COOC2H5

5) H2O

Input File
 1) CH3COOH
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE
COORD=UNIQUE MULT=1
ICHARG=0
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END

$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=N31 NGAUSS=6

NDFUNC=1 NPFUNC=0 $END

$PCM SOLVNT=H2O $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

C1
C 6.0 -1.40424 -0.21708 0.23138
C 6.0 0.04568 0.10565 -0.01672
O 8.0 0.47690 1.23627 -0.11350
O 8.0 0.85107 -0.98397 -0.10163
H 1.0 -1.53687 -0.56171 1.25815
H 1.0 -1.75376 -0.97088 -0.48205
H 1.0 -2.00102 0.69073 0.08202
H 1.0 0.39195 -1.83561 0.00022
$END

2) C2H5OH
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE
COORD=UNIQUE MULT=1
 ICHARG=0
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END

$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=N31 NGAUSS=6

NDFUNC=1 NPFUNC=0 $END

$PCM SOLVNT=H2O $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

Cs

C 6.0 -1.27 0.27 0.00

C 6.0 -0.00 -0.56 -0.00
O 8.0 1.13 0.30 -0.00
H 1.0 -1.31 0.92 -0.88
H 1.0 -2.16 -0.38 0.00
H 1.0 0.04 -1.19 -0.90
H 1.0 1.92 -0.27 -0.00
$END

3) Transisi
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=SADPOINT
COORD=UNIQUE MULT=1
ICHARG=1
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. HESS=CALC $END

$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=N31 NGAUSS=6

NDFUNC=1 NPFUNC=0 $END

$PCM SOLVNT=H2O $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

C1
C 6.0 -2.78060 -0.32588 0.36321
C 6.0 -1.38056 0.02654 -0.07197
O 8.0 -1.10509 1.02103 -0.71819
O 8.0 -0.44237 -0.95918 0.32186
C 6.0 0.90834 -0.78968 -0.10975
C 6.0 1.53725 0.59790 0.08782
O 8.0 2.94696 0.43438 0.12406
H 1.0 -0.76360 -1.84126 0.01896
H 1.0 -2.78619 -0.67904 1.39890
H 1.0 -3.18312 -1.10013 -0.29704
H 1.0 -3.41605 0.56262 0.29973
H 1.0 0.99540 -1.09957 -1.15674
H 1.0 1.49472 -1.52229 0.45614
H 1.0 1.21856 1.06578 1.02465
H 1.0 1.29986 1.26469 -0.74698
H 1.0 3.35642 1.32142 0.11704
$END

4) CH3COOC2H5
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=HESSIAN
COORD=UNIQUE MULT=1
ICHARG=0
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END

$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=N31 NGAUSS=6

NDFUNC=1 NPFUNC=0 $END

$PCM SOLVNT=H2O $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

C1
C 6.0 -2.26744 -0.01798 0.23590
C 6.0 -0.80643 0.23396 0.00946
O 8.0 -0.35085 1.35479 -0.13191
O 8.0 -0.10098 -0.94347 0.01828
C 6.0 1.34246 -0.97982 -0.07131
C 6.0 2.13083 0.32782 -0.06399
H 1.0 -2.41819 -0.44243 1.23058
H 1.0 -2.66154 -0.68242 -0.53620
H 1.0 -2.80608 0.93637 0.18023
H 1.0 1.60234 -1.54903 -0.96603
H 1.0 1.68074 -1.58024 0.78197
H 1.0 1.90586 0.92537 0.82245
H 1.0 1.90909 0.93098 -0.95356
H 1.0 3.20280 0.12508 -0.06663
$END

5) H2O
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE
COORD=UNIQUE MULT=1
ICHARG=0
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END

$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=N31 NGAUSS=6

NDFUNC=1 NPFUNC=0 $END

$PCM SOLVNT=H2O $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

Cnv 2

O 8.0 0.00 -0.00 0.07

H 1.0 0.76 0.00 -0.53
$END

Output File Energi stabil

1) CH3COOH
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.061639 HARTREE/MOLECULE 13528.166938 CM**-1/MOLECULE
38.679009 KCAL/MOL 161.832974 kJ/mol

2) C2H5OH
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.080147 HARTREE/MOLECULE 17590.311881 CM**-1/MOLECULE
50.293276 KCAL/MOL 210.427066 kJ/mol

3) Transisi
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.147377 HARTREE/MOLECULE 32345.405591 CM**-1/MOLECULE
92.480248 KCAL/MOL 383.085219 kJ/mol

4) CH3COOC2H5
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.118362 HARTREE/MOLECULE 25977.506030 CM**-1/MOLECULE
74.273491 KCAL/MOL 310.760288 kJ/mol

5) H2O
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.021115 HARTREE/MOLECULE 4634.105451 CM**-1/MOLECULE
13.249586 KCAL/MOL 55.436266 kJ/mol
Komputasi Energi
CH3COOH = 161.832974 kJ/mol (E1)
C2H5OH = 210.427066 kJ/mol (E2)
Transisi = 383.085219 kJ/mol (E3)
CH3COOC2H5 = 310.760288 kJ/mol (E4)
H2O = 55.436266 kJ/mol (E5)

Perhitungan Energi
E1+ E 2 161.832974+210.427066 372,26004
E1,2 = = = = 186,13002 kJ/mol
2 2 2
E3 = E3 = 383,085219 kJ/mol
E 4+ E 5 310.760288+ 55.436266 366,196554
E4,5 = = = = 183,098277 kJ/mol
2 2 2

Data dan Grafik

Energi Reaksi 186,13002

Energi Transisi 383,085219
Energi Produk 183,098277

6-31*G SLV
450

400

350

300

250

200

150

100

50

0
0.5 1 1.5 2 2.5 3 3.5

Dari grafik dapat ditentukan :

 Energi aktivasi reaksi maju :
Ear = E3 ̶ E1,2 = 383,085219  186,13002 = 196,955199 kJ/mol
 Perubahan entalpi reaksi:
∆Hreaksi = E4,5 ̶ E1,2 = 183,098277  186,13002 = -3,031743 kJ/mol
 Energi aktivasi reaksi mundur/balik :
EaR = E3 ̶ E4,5 = 383,085219  183,098277 = 199,986942 kJ/mol
Kesimpulan :
Dari data yang telah diperoleh,dapat ditarik kesimpulan bahwa reaksi yang berlangsung
bersifat eksoterm karena data entalpi bernilai negative yang menyebabkan adanya energi
bebas dan entalpi berkurang

 METODE 6-311G**
1) CH3COOH

2) C2H5OH
3) Transisi

4) CH3COOC2H5

5) H2O
Input File
1) CH3COOH
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE
COORD=UNIQUE MULT=1
ICHARG=0
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END

$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=N311 NGAUSS=6

NDFUNC=1 NPFUNC=1 $END

$PCM SOLVNT=H2O $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

C1
C 6.0 -1.40180 -0.20589 0.23966
C 6.0 0.04897 0.10913 -0.01655
O 8.0 0.49507 1.23761 -0.12156
O 8.0 0.83086 -0.99805 -0.10267
H 1.0 -1.52351 -0.59770 1.25352
H 1.0 -1.76791 -0.92509 -0.49889
H 1.0 -1.99105 0.71079 0.14099
H 1.0 0.34695 -1.83786 0.00636
$END

2) C2H5OH
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE
COORD=UNIQUE MULT=1
ICHARG=0
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END

$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=N311 NGAUSS=6

NDFUNC=1 NPFUNC=1 $END

$PCM SOLVNT=H2O $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

Cs

C 6.0 -1.22 0.44 -0.00

C 6.0 -0.08 -0.56 -0.00
O 8.0 1.16 0.14 0.00
H 1.0 -1.16 1.09 -0.88
H 1.0 -2.19 -0.07 -0.00
H 1.0 -0.13 -1.19 -0.89
H 1.0 1.86 -0.53 0.00
$END

3) Transisi
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=SADPOINT
COORD=UNIQUE MULT=1
 ICHARG=1
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. HESS=CALC $END

$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=N311 NGAUSS=6

NDFUNC=1 NPFUNC=1 $END

$PCM SOLVNT=H2O $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

C1
C 6.0 -2.79016 0.01338 0.34833
C 6.0 -1.35152 0.32903 0.02648
O 8.0 -0.87102 1.44360 0.14423
O 8.0 -0.61657 -0.78784 -0.44504
C 6.0 0.69769 -0.94492 0.08292
C 6.0 1.64464 0.24695 -0.12703
H 1.0 -1.12757 -1.62385 -0.32571
O 8.0 2.97702 -0.22770 -0.01837
H 1.0 -2.85068 -0.48850 1.31827
H 1.0 -3.23111 -0.61603 -0.43133
H 1.0 -3.36061 0.94622 0.39169
H 1.0 1.12490 -1.82307 -0.41362
H 1.0 0.64075 -1.20950 1.14442
H 1.0 1.49545 1.01169 0.64162
H 1.0 1.51786 0.70070 -1.11549
H 1.0 3.57727 0.54230 -0.08183
$END

4) CH3COOC2H5
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=HESSIAN
COORD=UNIQUE MULT=1
ICHARG=0
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END

$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=N311 NGAUSS=6

NDFUNC=1 NPFUNC=1 $END

$PCM SOLVNT=H2O $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

C1
C 6.0 -2.26313 -0.25865 0.09600
C 6.0 -0.87533 0.29575 -0.03606
O 8.0 -0.62516 1.40997 -0.48030
O 8.0 0.04496 -0.60287 0.42817
C 6.0 1.39610 -0.12851 0.55049
C 6.0 2.27406 -0.71146 -0.54089
H 1.0 -2.44062 -0.56717 1.13374
H 1.0 -2.39322 -1.10851 -0.58281
H 1.0 -2.99178 0.51434 -0.15805
H 1.0 1.76148 -0.46166 1.52299
H 1.0 1.46040 0.96638 0.55091
H 1.0 3.32538 -0.47683 -0.35705
H 1.0 1.99459 -0.31450 -1.51834
H 1.0 2.16118 -1.80160 -0.59194
$END

5) H2O
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE
COORD=UNIQUE MULT=1
ICHARG=0
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END

$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=N311 NGAUSS=6

NDFUNC=1 NPFUNC=1 $END

$PCM SOLVNT=H2O $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

Cnv 2

O 8.0 0.00 -0.00 0.07

H 1.0 0.76 0.00 -0.53
$END

Output File Energi stabil

1) CH3COOH
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.061709 HARTREE/MOLECULE 13543.546480 CM**-1/MOLECULE
38.722981 KCAL/MOL 162.016954 kJ/mol

2) C2H5OH
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.079436 HARTREE/MOLECULE 17434.110751 CM**-1/MOLECULE
49.846674 KCAL/MOL 208.558484 kJ/mol
 3) Transisi
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.146575 HARTREE/MOLECULE 32169.427753 CM**-1/MOLECULE
91.977102 KCAL/MOL 383.208209 kJ/mol

4) CH3COOC2H5
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.117218 HARTREE/MOLECULE 25726.324308 CM**-1/MOLECULE
73.555326 KCAL/MOL 307.755484 kJ/mol

5) H2O
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.021239 HARTREE/MOLECULE 4661.406212 CM**-1/MOLECULE
13.327643 KCAL/MOL 55.762856 kJ/mol

Komputasi Energi
CH3COOH = 162.016954 kJ/mol (E1)
C2H5OH = 208.558484 kJ/mol (E2)
Transisi = 383.208209 kJ/mol (E3)
CH3COOC2H5 = 307.755484 kJ/mol (E4)
H2O = 55.762856 kJ/mol (E5)
Perhitungan Energi
E1+ E 2 162.016954+208.558484 370,575438
E1,2 = = = = 185,287719 kJ/mol
2 2 2
E3 = E3 = 383.208209 kJ/mol
E 4+ E 5 307.755484+55.762856 363,51834
E4,5 = = = = 181,75917 kJ/mol
2 2 2
Data dan Grafik

Energi Reaksi 185,287719

Energi Transisi 383,208209
Energi Produk 181,75917

6-311**G SLV
450
400
350
300
250
200
150
100
50
0
0.5 1 1.5 2 2.5 3 3.5

Dari grafik dapat ditentukan :

 Energi aktivasi reaksi maju :
Ear = E3 ̶ E1,2 = 383,208209  185,287719 = 197,92049 kJ/mol
 Perubahan entalpi reaksi:
∆Hreaksi = E4,5 ̶ E1,2 = 181,75917  185,287719 = -3,528549 kJ/mol
 Energi aktivasi reaksi mundur/balik :
EaR = E3 ̶ E4,5 = 383,208209  181,75917 = 201,449039 kJ/mol

Kesimpulan :
Dari data yang telah diperoleh,dapat ditarik kesimpulan bahwa reaksi yang berlangsung
bersifat eksoterm karena data entalpi bernilai negative yang menyebabkan adanya energi
bebas dan entalpi berkurang
 METODE 6-311G**+
1) CH3COOH

2) C2H5OH

3) Transisi
4) CH3COOC2H5

5) H2O
Input File
1) CH3COOH
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE
COORD=UNIQUE MULT=1
ICHARG=0
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END

$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=N311 NGAUSS=6

NDFUNC=1 NPFUNC=1 DIFFSP=.T. $END

$PCM SOLVNT=H2O $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

C1
C 6.0 -1.41289 -0.06934 0.25052
C 6.0 0.05961 0.10404 -0.01466
O 8.0 0.61484 1.18403 -0.10768
O 8.0 0.72597 -1.07399 -0.12661
H 1.0 -1.56370 -0.48428 1.25119
H 1.0 -1.85772 -0.71905 -0.50884
H 1.0 -1.90539 0.90616 0.19440
H 1.0 0.16048 -1.86234 -0.02671
$END

2) C2H5OH
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE
COORD=UNIQUE MULT=1
ICHARG=0
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END

$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=N311 NGAUSS=6

NDFUNC=1 NPFUNC=1 DIFFSP=.T. $END

$PCM SOLVNT=H2O $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

Cs

C 6.0 -1.22 0.45 -0.00

C 6.0 -0.08 -0.56 0.00
O 8.0 1.16 0.13 0.00
H 1.0 -1.16 1.10 -0.88
H 1.0 -2.18 -0.07 -0.00
H 1.0 -0.13 -1.19 -0.89
H 1.0 1.86 -0.54 0.00
$END

3) Transisi
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=SADPOINT
COORD=UNIQUE MULT=1
ICHARG=1
 DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. HESS=CALC $END

$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=N311 NGAUSS=6

NDFUNC=1 NPFUNC=1 DIFFSP=.T. $END

$PCM SOLVNT=H2O $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

C1
C 6.0 -2.82245 -0.09407 0.25893
C 6.0 -1.36754 0.22084 0.00166
O 8.0 -0.93115 1.35482 -0.02529
O 8.0 -0.59503 -0.94789 -0.24387
C 6.0 0.81820 -0.93415 0.00151
C 6.0 1.59999 0.38801 -0.02353
H 1.0 -1.00783 -1.74574 0.16047
O 8.0 2.98288 0.06020 0.01572
H 1.0 -2.95126 -0.43575 1.28797
H 1.0 -3.18063 -0.86025 -0.43908
H 1.0 -3.42231 0.81107 0.10354
H 1.0 1.24997 -1.59016 -0.76546
H 1.0 1.00962 -1.45136 0.94627
H 1.0 1.37391 1.00935 0.85261
H 1.0 1.41017 0.95520 -0.93801
H 1.0 3.49624 0.88728 -0.02664
$END

4) CH3COOC2H5
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=HESSIAN
COORD=UNIQUE MULT=1
ICHARG=0
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END

$FORCE METHOD=SEMINUM NVIB=2 $END

$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END

$DFT METHOD=GRID NLEB=590 $END

$BASIS GBASIS=N311 NGAUSS=6

NDFUNC=1 NPFUNC=1 DIFFSP=.T. $END

$PCM SOLVNT=H2O $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

C1
C 6.0 -2.27762 0.03841 0.22381
C 6.0 -0.80774 0.26125 0.00645
O 8.0 -0.32759 1.36509 -0.17837
O 8.0 -0.12320 -0.92594 0.07268
C 6.0 1.31503 -1.01278 -0.06245
C 6.0 2.16729 0.25320 -0.06171
H 1.0 -2.45239 -0.30353 1.24601
H 1.0 -2.66137 -0.68647 -0.49711
H 1.0 -2.81235 0.98507 0.07543
H 1.0 1.52231 -1.57697 -0.97909
H 1.0 1.65440 -1.64252 0.76218
H 1.0 1.97913 0.86523 0.82790
H 1.0 1.96913 0.86979 -0.94609
H 1.0 3.22894 -0.00420 -0.07521
$END

5) H2O
!
! GAMESS Calculation input file
!
!
$CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE
COORD=UNIQUE MULT=1
ICHARG=0
DFTTYP=B3LYP
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=2879 MWORDS=250 $END
$FORCE METHOD=SEMINUM NVIB=2 $END
$STATPT OPTTOL=0.0005 NSTEP=999 $END
$STATPT IHREP=20 HSSEND=.TRUE. $END
$DFT METHOD=GRID NLEB=590 $END
$BASIS GBASIS=N311 NGAUSS=6
NDFUNC=1 NPFUNC=1 DIFFSP=.T. $END
$PCM SOLVNT=H2O $END

$SCF DIRSCF=.T. $END

$GUESS GUESS=HUCKEL $END

$DATA

Cnv 2

O 8.0 0.00 -0.00 0.07

H 1.0 0.76 0.00 -0.53
$END

Output File Energi stabil

1) CH3COOH
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.060833 HARTREE/MOLECULE 13351.216337 CM**-1/MOLECULE
38.173081 KCAL/MOL 159.716172 kJ/mol

2) C2H5OH
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.079316 HARTREE/MOLECULE 17407.765724 CM**-1/MOLECULE
49.771350 KCAL/MOL 208.243327 kJ/mol

3) Transisi
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.146575 HARTREE/MOLECULE 32169.427753 CM**-1/MOLECULE
91.977102 KCAL/MOL 383.192790 kJ/mol
 4) CH3COOC2H5
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.116977 HARTREE/MOLECULE 25673.533905 CM**-1/MOLECULE
73.404391 KCAL/MOL 307.123970 kJ/mol

5) H2O
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.021204 HARTREE/MOLECULE 4653.663691 CM**-1/MOLECULE
13.305506 KCAL/MOL 55.670235 kJ/mol

Komputasi Energi
CH3COOH = 159.716172 kJ/mol (E1)
C2H5OH = 208.243327 kJ/mol (E2)
Transisi = 383.192790 kJ/mol (E3)
CH3COOC2H5 = 307.123970 kJ/mol (E4)
H2O = 55.670235 kJ/mol (E5)

Perhitungan Energi
E1+ E 2 159.716172+208.243327 367,959499
E1,2 = = = = 183,9797495 kJ/mol
2 2 2
E3 = E3 = 383,192790 kJ/mol
E 4+ E 5 307.123970+ 55.670235 362,794205
E4,5 = = = = 181,3971025 kJ/mol
2 2 2
Data dan Grafik

Energi Reaksi 183,9797495

Energi Transisi 383,192790
Energi Produk 181,3971025
 6-311**+G SLV
450
400
350
300
250
200
150
100
50
0
0.5 1 1.5 2 2.5 3 3.5

Dari grafik dapat ditentukan :

 Energi aktivasi reaksi maju :
Ear = E3 ̶ E1,2 = 383,192790  183,9797495 = 199,2130405 kJ/mol
 Perubahan entalpi reaksi:
∆Hreaksi = E4,5 ̶ E1,2 = 181,3971025  183,9797495 = -2,582647 kJ/mol
 Energi aktivasi reaksi mundur/balik :
EaR = E3 ̶ E4,5 = 383,192790  181,3971025 = 201,7956875 kJ/mol

Perbedaan Fungsi dalam metode DFT :

Fungsi B3LYP :
B3LYP adalah Fungsional hybrid yang dikemukakan Becke. B3LYP merupakan
fungsional yang paling banyak dipakai meski beberapa penelitian menunjukkan bahwa
B3LYP gagal diterapkan di sistem logam, karena kurang baik untuk mendeskripsikan
interaksi molekular yang melibatkan ikatan hidrogen. Tidak dapat menghitung gaya disperse
seperti ikatan hidrogen dan interaksi dipol-dipol. B3LYP dan B3PW91 disebut juga sebagai
fungsi Hybrid karena merupakan hasil kombinasi perkiraan Hartree-Fock dengan pertukaran
energi dan perkiraan DFT dengan pertukaran energi, semuanya dikombinasikan dalam
fungsional yang meliputi korelasi elektron. Berikut ini adalah persamaan dari metode Hybrid
B3LYP [8]:
Tiga parameter yang mendefinisikan B3LYP telah diambil tanpa modifikasi dari fitting asli
Becke dari fungsi analog B3PW91 menjadi satu set energi atomisasi, potensial ionisasi,
afinitas proton, dan energi atom total. Kruse dkk. (2012) menyatakan fungsi hybrid B3LYP
diketahui memiliki akurasi yang cukup tinggi namun masih memiliki ketergantungan
terhadap fungsi basis yang digunakan. Bryantsev dkk. (2009) membuktikan
fungsi hybrid B3LYP masih lebih baik dibandingkan fungsi hybrid lain seperti X3LYP, dan
beberapa fungsi hybrid baru seperti M06-Class Density Functionals.
Fungsi PBE0 :
PBE0, berfungsi untuk mencampur energi pertukaran Perdew-Burke-Erzerhof (PEB) dan
energi pertukaran Haetree-Fock dalam rasio 3:1 bersama dengan energi korelasi PEB penuh.
Fungsi M06 :
M06, seperangkat empat fungsi meta-hybrid GGA dan meta-GGA DFT. Fungsi-
fungsi ini dibangun dengan menyesuaikan parameternya secara empiris, sementara dibatasi
pada gas elektron yang seragam. M06 = global hybrid functional dengan pertukaran HF 27%,
bagus untuk termokimia grup utama, interaksi non kovalen, termokimia logam transisi dan
merupakan fungsional yang banyak digunakan dari keluarga M06. Fungsi pemisahan jarak
berdasarkan bentuk M06, ωM06-D3 yang merangkumi pembetulan penyebaran atom
empiric.
Fungsi WB97X-D :
WB97X-D, dapat menghitung gaya disperse seperti ikatan hidrogen dan interaksi dipol-dipol
dan nilai energi lebih besar dari pada jenis yang lainnya.
Kesimpulan :
Pada komputasi dengan metode DFT ( Density Functional Theory ), setiap fungsi yang
digunakan dalam perhitungan baik B3LYP, PBE0, M06, dan WB97X-D masing-masing
memiliki kelebihan dan kekurangan. Selain itu, fungsi tersebut juga dipengaruhi oleh basis
set dan parameter lainnya dalam proses perhitungan. Fungsi-fungsi ini digunakan untuk
tujuan perhitungan yang berbeda-beda, missal untuk menghitung ikatan hidrogen, gaya
disperse dan lain sebagaiya.