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xiaoqiu007

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This molecule is a prolate symmetric top.
Rotational symmetry number  1.
Rotational temperature (Kelvin)      0.37608
Rotational constant (GHZ):           7.836266
Zero-point vibrational energy       1127.1 (Joules/Mol)
                                             0.26939 (Kcal/Mol)
Warning -- explicit consideration of   1 degrees of freedom as
           vibrations may cause significant error
Vibrational temperatures:    271.12
                                       (Kelvin)
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S07111072

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

¡ï ¡ï
lei0736(½ð±Ò+2,VIP+0):лл 4-24 19:37
freq¼ÆËãϵÄζȾÍÊÇ298.15K
2Â¥2009-04-23 14:53:35
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neweroica

ľ³æ (ÖøÃûдÊÖ)

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Simpler, stronger, more tolerant
3Â¥2009-04-23 19:25:00
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ntrip

ľ³æ (ÖøÃûдÊÖ)

Thermochemistry in Gaussian

¡ï
loovfnd(½ð±Ò+1,VIP+0):ллÄãµÄ²ÎÓ룡 4-26 13:07
If you see the following warning, it can be a sign that one of two things is happening.First, it often shows up if your structure is not a minimum with respect to all non-imaginary modes. You should go back and re-optimize your structure, since all the thermochemistry based on this structure is likely to be wrong. Second, it may indicate that there are internal rotations in your system. You should correct for errors caused by this situation.

WARNING-- EXPLICIT CONSIDERATION OF 1 DEGREES OF FREEDOM AS
VIBRATIONS MAY CAUSE SIGNIFICANT ERROR

The first question can be answered after your reading this paper.

[ Last edited by ntrip on 2009-4-26 at 09:45 ]
4Â¥2009-04-26 09:43:08
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