CCL:G: I need your help

From: "hua yu zhang" <zhangyuhua0302(!)163.com>
Subject: CCL:G: I need your help
Date: Wed, 2 Sep 2009 01:59:54 -0400

 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