School of Advanced Sciences and Languages, Chemistry

Introduction to Computational Chemistry

Name: Pavnesh yadav Branch:CSE(cloud
computing)
Registration Number: 23BSA10132

Practical 4: Geometry Optimization of Polyatomic Molecules

Aim
To perform energy minimization of diatomic molecules using a quantum mechanical
method.

Theory:
The energy minimization is a way to get the stable structure of molecule which
is the main aim of computational chemistry. The resultant molecular structure is
refereed as “Optimized geometry”. Here, we mainly do the minimization of
energy as the function of nuclear coordinate.
Let us take the Energy (E) is a function of cartesian coordinate (‘x,y,z’) of a given
molecular structure i.e;, E (xyz), and represented as E(Q). As the geometry
changes its energy also varies. We change the geometry of the molecule is such
a way that energy gets minimum. This will be the most stable structure, and
known as “Optimized geometry”.
Mathematically,
And,
Procedure:
 Build a H 2 O water molecule using ChemCompute server or any other
molecular
builder.
 Prepare the input for energy minimization calculation. Choose an appropriate
method and basis set.
 Submit the job by clicking on submit button.
  Note down the optimized energy of the molecule.
 Report the cartesian optimized geometry of molecule.

Results:
Draw these molecules and optimize it. Report the optimized energy.

S. No. Molecule Optimized Energy (Hartree)

1 H2O -76.01071235750284

2 Ethylene -78.03165536482244

3 Glucose -105.0391670446

4 Methane -40.4824 a.u.

5 NH3 -56.51141 a.u.