Re: CCL:Q:warning in G03 frequency output
- From: "CHEMPATH, SHAJI"
<shaji[at]berkeley.edu>
- Subject: Re: CCL:Q:warning in G03 frequency output
- Date: Mon, 29 Nov 2004 13:20:18 -0800
Hi Georgina,
that means you have ltos of frequencies (23 of them) which are very small
and harmonic approximation may not be valid
you can read more about it at the G03 web site white papers:
http://www.gaussian.com/g_whitepap/white_pap.htm
some of these modes correspond to rotational motion of ligands (like hindered
rotation)
If you optimized using the tight criteria some of those low
frequenices will go away. For large
molecules there will always be some low frequency modes..
Shaji
On Mon, 29 Nov 2004 16:06:01 +0000
Georgina Aitken <g.d.c.aitken[at]sussex.ac.uk> wrote:
Dear CCLers,
I am a PhD student and have been getting the following warning messages in
the thermochemistry section of my Gaussian frequency outputs for
various divalent Pb-ligand
complexes:
"Principal axes and moments of inertia in atomic units:
1 2 3
EIGENVALUES -- 4494.802316560.791727501.25369
X 0.99998 0.00350 0.00560
Y -0.00289 0.99445 -0.10519
Z -0.00593 0.10517 0.99444
This molecule is an asymmetric top.
Rotational symmetry number 1.
Warning -- assumption of classical behavior for rotation
may cause significant error
Rotational temperatures (Kelvin) 0.01927 0.01320 0.01155
Rotational constants (GHZ): 0.40152 0.27508 0.24059
Zero-point vibrational energy 647177.6 (Joules/Mol)
154.67917 (Kcal/Mol)
Warning -- explicit consideration of 23 degrees of freedom as
vibrations may cause significant error "
Does this mean that the zero point energy correction is not reliable? What
can I do about it?
Thanks in advance,
Georgina Aitken
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Shaji Chempath