Subject: Re: CCL:Gaussian free energy?

From: Wing Lok Abe Kurtz Chiu <[email-masked]>
Date: Wed, 16 Feb 2000 23:44:17 +0800

Hi,

You also can find the "entropy" in the next few lines.
In fact, when you perform a frequency calculation, g98 will give you both
vibrational enthlpy and entropy.
You may refer to the book "Exploring Chemistry With Electronic Structure Methods,
2nd Edition, James B. Foresman, Æleen Frisch" to get more details.
Please be mentioned both enthlpy and entropy should be scaled.  You may find some
ref. in this books.
Hope it can help.

Cheers,

Kurtz

Renxiao Wang wrote:

> Hi, CCLers!
>
> You know if you perform a frequency calculation with Gaussian, it will
> give you an "electronic and thermal free energy" in the log file. So my
> question is: what is this "free energy"? Or my question could also be
> described as: how does Guassian calculate the entropy?
>
> I hope some experts here know the answer. And please also explain to me to
> what problems I can apply this "free energy". Thanks a lot and I will put
> back the summary.
>
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> | Dr. Renxiao Wang                                                     |
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