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xiaoqiu007

新虫 (小有名气)

[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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S07111072

铁杆木虫 (著名写手)

★ ★
lei0736(金币+2,VIP+0):谢谢 4-24 19:37
freq计算下的温度就是298.15K
2楼2009-04-23 14:53:35
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neweroica

木虫 (著名写手)

没遇到过,能不能把整个结果贴上来看看?
Simpler, stronger, more tolerant
3楼2009-04-23 19:25:00
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ntrip

木虫 (著名写手)

Thermochemistry in Gaussian


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 ]
4楼2009-04-26 09:43:08
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虚谦

至尊木虫 (正式写手)


xuefei06(金币+1,VIP+0):感谢你的参与! 4-27 00:06
这个没有多大的影响,没有关系的!
大家都说我是个好人,其实,我也是这么想的~!
5楼2009-04-26 10:10:03
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