2.

Hasil dan Perhitungan

Gambar 1. Hasil Penyusunan Hydroxibenzene Secara Manual

Gambar 2. Hasil Optimasi Molekul & Mekanika Molekul energi

Gambar 3. Hasil Optimasi Molekul & Molekul energi AM1

Gambar 4. Humo(kiri), Lumo(Kanan)

 Gambar 5. Humo dan Lumo

Gambar 6. Nilai Humo dan Lumo

Gambar 7. Hasil data proses AM1
3. Perhitungan

Diketahui : 1 α.u = 1 harteen = 4,360 x 10-18 J

1. Ele = 0,2526466 α.u

= 0,2526466 x 4,360 x 10-18
= 1,101539176 x 10-18

2. Zero Point = 0,122937 Hartree

= 0,122937 x 4,360 x 10-18
= 0,53600532 x 10-18

3. Energy dalam molekul pada suhu 0oK = Eele + Zero Point

= 1,101539176 x 0,53600532 x 10-18
= 0,590430858 x 10-18
4. Energy pada suhu 298,15 oK = E0 Kelvin + Thermal to Energy
= 0,590430858 + 0,1311272 x 10-18
= 0,721558058 x 10-18
5. H = Eele + Thermal correction to enthalpy
= 1,101539176 x 10-18 x 0,132216
= 0,145641103 x 10-18
6. Thermal Correction to Energy
= 0,131272 x 4,360 x 10-18
= 0,57234592 x 10-18
7. Thermal to correction entalpy
= 0,132216 x 4,360 x 10-18
= 0,57646176
8. Homo = -0,35310
Lumo = -0,01768
= (-0,35310) – (-0,01768)
= -0,33542 (selisih)

1,986 𝑥 10−25
9. λ = 0,33542 𝑥 4,360 𝑥 10−18
1,986 𝑥 10−25
= 1,4624312 𝑥 10−8
= 1,358012603 x 10-25-(-8)
= 1,358012603 x 10-17 J