Molecular Orbitals/Quantum Calculations Experiment
By: Offir Alvarado and Stacy Isferding
University of Wisconsin Oshkosh
Physical Chemistry 371
Introduction:
Various calculations were carried out on three different molecules.
Different levels of theories for geometry optimization, 3-21G,
6-31G and 6-311G, were applied to each of our molecules. The
highest level of theory, 6-311G, was chosen as the "best" because it
has the lowest potential energy compared to the other levels of theory.
The molecules are Nitrogen gas (N2), Ethane (C2H6) and Benzoic acid
(C7H6O2). The calculations included geometry optimization, HOMO,
vibrational frequency and dipole moment calculations. There are
links shown below for each of the calculations performed on each of the
three molecules.
Nitrogen
Ethane
Benzoic Acid
Conclusion:
According to the calculated results that were obtained by using the
highest level of theory (6-311G) they were relativelly compareble to
the experimental results found in literature. This shows that
the calculated results were close to some of the experimental results.
Some weblinks were added to the molecules calculations in order for the
reader to compare some of the calculated results.