Slava
svkohut@yahoo.com
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