CCL:G: I need your help

Kind regards / Johannes

2009/9/2 hua yu zhang zhangyuhua0302:_:http://163.com">163.com <owner-chemistry**ccl.net>

Sent to CCL by: "hua yu zhang" [zhangyuhua0302^_^163.com]
Dear CCLers,

I hope you can help me explain the following result:
Using Gaussian03 I calculated a transition state and the two respective
energetic minimas connected by the transition state (I checked with an IRC
calculation). As one expects the electronic energy of the TS is higher
than the electronic energies of the minimas. The problem is that this is
reversed for the Gibbs free energy obtained by frequency calculations:

E Ezpe G
former minimum -1414.3132335 -1414.003351 -1414.067941
transition state -1414.3121587 -1414.004012 -1414.069272
following minimum -1414.100018

Is there a chemical or physical explanation for this? Or is it an artefact
of the calculations? How can I interpret this result?

Thanks for your help!
Best wishes,

yuhua
September 2ed,2009

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--
Adam Johannes Johansson
Ph.D., M.Sc.
Institut für Organische Chemie
RWTH Aachen University
Landoltweg 1
52056 Aachen
Germany
Cell phone:0708178487
E-mail:johjo76**gmail.com
Research web page:www.physto.se/~johjo