[CHM 331] Capsule

[Andrew J. Pounds]

On 04/01/2017 04:25 PM, Jacqueline wrote:
> When I did the ethane rotation Gaussian is giving me the total energy on a.u. but on your sheet it is looking for the energy in Eh? I assumed maybe the were the same thing but when I finish with the math the barrier energy for rotation I get is -56.6 and the literature calls for 2.9.
>
> What do you think I am doing wrong?
>
> Jacqueline
As far as I can tell you are doing nothing wrong.   Eh and a.u. are the 
same thing.


-- 
Andrew J. Pounds, Ph.D.  (pounds_aj at mercer.edu)
Professor of Chemistry and Computer Science
Mercer University,  Macon, GA 31207   (478) 301-5627
http://faculty.mercer.edu/pounds_aj