A Computational Study of

Molecular Conformers
Andrew Fleming, Jordan Haskins,
Gino Moore, Amanda Petty
 Introduction
• As bonds rotate changing a molecules
conformation from anti to staggered to
eclipsed, the energy associated with the
atoms composing that molecule changes.
The purpose of this experiment is to
measure the change in energy, shielding
constant,
 Materials and Methods
Equipment:
- 4 computers equipped with Gaussian ’98
- A Computational Study of Molecular
Conformers Worksheet
 Materials and Methods
• Using the appendix: input files for
Gaussian 98, files were constructed and
saved on the desktop
• The files were then opened and run in
Gaussian 98 to obtain all the values used
in the calculations.
Results
Results
Results
Conclusion
Discussion
 Citations
• A Computation Study of Molecular
Conformers worksheet
• Fleming, A.J.; Physical Chemistry
Laboratory Notebook, 2007 p. 25-26
• Haskins, J.R.; Physical Chemistry
Laboratory Notebook, 2007 p. 19-20.
• Moore, L.G.; Physical Chemistry
Laboratory Notebook, 2007 p. 14-15.
• Petty, A..; Physical Chemistry Laboratory
Notebook, 2007 p. 12-14