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Re: How to interpret data VIBRATIONAL-ENTROPY DECOMPOSITION?

Slava
svkohut@yahoo.com


Hi,Alexander!
A value in the CONTRIBUTION column corresponds to percentage contribution of a selected normal-mode vibration to vibrational entropy (calculated from the vibrational partition function) of a compound in the ideal gas state. Read any book on statistical thermodynamics for more details.

Regards,
Sviataslau Kohut

On Tue Mar 1 '11 7:19pm, Alexandr wrote
---------------------------------------
>Hi, all!
>I have found out the table in the end of file OUTPUT:

>           VIBRATIONAL-ENTROPY DECOMPOSITION
>           ---------------------------------

>          FREQUENCY ENTROPY %-CONTRIBUTION
>          ------------------------------
>             30.48    5.798     7.71
>             40.34    5.242     6.97
>             45.90    4.987     6.63
>             53.18    4.695     6.25
>             62.97    4.362     5.80
>             76.49    3.979     5.29
>            124.90    3.023     4.02
>      [...]      
>           3741.05    0.000     0.00
>           3763.86    0.000     0.00
>           3777.52    0.000     0.00
>           3779.85    0.000     0.00
>                          
>       I can take what information from this table for the characteristic of the calculated frequencies in IR spectrum?
>       For example, as it to understand that the frequencies concerning in fluctuations of OH groups, are characterised by sizes entropy smaller, than 10 **-3?

>   With regards,
>  Alexandr  


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