From owner-chemistry@ccl.net Sun Oct 17 11:15:00 2010
From: "=?GB2312?B?0vO9oQ==?= janeyin600=gmail.com" <owner-chemistry%%server.ccl.net>
To: CCL
Subject: CCL: Entropy Contributions
Message-Id: <-42970-101017111347-32175-DOKVGB+aveaRdBMiOQ+3lA%%server.ccl.net>
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Date: Sun, 17 Oct 2010 10:13:41 -0500
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Hello everyone,

I am now calculating the entropy contribution of each vibrational modes for
a big molecule. We saw over 140 modes with GaussView, but in the log file
output , there are just about 50 vibrations listed under the vibrational
entropy. I suppose the numbers behind Vibration (such as Vibration 1,
Vibration 2, Vibration 3 and so on) are corresponding to the mode numbers,
and the rest vibrations not listed are under some kind of threshold. Is that
correct?? Is there any way I can get all the vibrational entropy
contribution for every vibrational mode directly from the output ??(I guess
I can calculate them based on some equations but that will be very time
consuming)
Thank you very much!

Jane

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<div>Hello everyone,</div>
<div>=A0</div>
<div>I am now calculating the entropy contribution of each vibrational mode=
s for a big molecule. We saw over 140 modes with GaussView, but in the log =
file output , there are just about 50 vibrations listed under the vibration=
al entropy. I suppose the numbers behind Vibration (such as Vibration 1, Vi=
bration 2, Vibration 3 and so on) are corresponding to the mode numbers, an=
d the=A0rest vibrations not listed are under some kind of threshold. Is tha=
t correct?? Is there any way I can get all the vibrational entropy contribu=
tion for every vibrational mode directly from the output ??(I guess I can c=
alculate them based on some equations but that will be very time consuming)=
</div>

<div>Thank you very much!</div>
<div>=A0</div>
<div>Jane</div>

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