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xiaoqiu007

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[交流] 【求助】freq分析时出现的警告语句对结果有多大影响？

各位大侠，freq分析时下面的语句表达了什么含义？
（1）振动温度与转动温度为什么不是298.15K?
(2)警告语句对结果有影响吗？
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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ntrip

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Thermochemistry in Gaussian

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loovfnd(金币+1,VIP+0):谢谢你的参与！ 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 ]