CCL: Summary minimum geometry and imaginary frequencies
- From: Pedro Aprigliano Fernandes
<PFERNANDES.-at-.cetem.gov.br>
- Subject: CCL: Summary minimum geometry and imaginary
frequencies
- Date: Tue, 17 Feb 2004 16:01:20 -0300
Dear CCLers,
I am trying to optimize and calculate the minimum geometry of a molecule in
gaussian 98. How do I know that i have found that geometry in optimization
and where do i search in the output file for imaginary frequencies?
I have included here a cutout of my output wich shows negative low
frequencies, but this is really a imaginary frequency?
I am not a member of the CCL so please reply directly to my e-mail:
pfernandes.-at-.cetem.gov.br
N-N= 3.997713045864D+02 E-N=-1.603506616097D+03 KE= 3.445396433384D+02
Exact polarizability: 89.458 -0.107 39.829 -0.064 6.606 119.415
Approx polarizability: 150.116 -0.187 50.980 -0.029 2.556 165.619
Full mass-weighted force constant matrix:
Low frequencies --- -8.0171 -0.0006 0.0004 0.0005 11.6757
12.6686
Low frequencies --- 49.6615 95.7842 104.8786
Harmonic frequencies (cm**-1), IR intensities (KM/Mole),
Raman scattering activities (A**4/AMU), Raman depolarization ratios,
reduced masses (AMU), force constants (mDyne/A) and normal coordinates:
1 2 3
?A ?A ?A
Frequencies -- 49.5388 95.7622 104.8667
Red. masses -- 2.5902 1.9409 3.9429
Frc consts -- 0.0037 0.0105 0.0255
IR Inten -- 0.0139 0.0012 0.4366
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 -0.01 0.11 0.06 0.03 0.00 -0.04 0.00 0.09
0.06
2 6 0.06 0.11 0.06 -0.02 0.00 -0.04 0.00 -0.12
0.05
3 6 0.09 0.00 0.00 -0.04 0.00 0.00 0.00 -0.20
0.04
Here are the answers i received:
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I think you are done. Starting with the first entry marked
1
?A
49.5388
you have a positive value. SO this means that you have "no negative
frequencies" in you table. The negative ones are listed first. If you
were
trying to optimize to a transition state, you would look for one negative
frequency here. But just for an OPT run, this looks fine to me.
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That looks like a good clean minimum. Youve found the right place to
look at frequencies and the one negative low frequency that youv'e
found is not of concern. In genreal an negative frequency below 45cm-1
is ok or if using DFT perhaps 60cm-1.
To know that an optimization job has completed normaly look for a
a section like this
Maximum Force 0.000250 0.000450 YES
RMS Force 0.000221 0.000300 YES
Maximum Displacement 0.000519 0.001800 YES
RMS Displacement 0.000463 0.001200 YES
Predicted change in Energy=-2.225553D-07
Optimization completed.
-- Stationary point found.
Alternatly you will probably fing the word GINC in the file. Most
sucesfull optimiztions will give you a quote at the end but this doesn't
always indicate a sucesfull completion.
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Hi! You are looking at the right place, but what you`ve got is not a
transition state, it is some local or global minimum. For a TS, you should
have a large negative number for the first frequency (instead of 49.5 cm-)
here
> 1 2 3
> ?A ?A ?A
> Frequencies -- 49.5388 95.7622 104.8667
By the way, you should have one and only one negative frequency. More than
one (-) frequencies means this is a higher order saddle point, not a real
transition state.
The following numbers, I believe, correspond to the 6 non-vibrational
degrees of freedom (3 for rotation + 3 for translation):
> Low frequencies --- -8.0171 -0.0006 0.0004 0.0005 11.6757
> 12.6686
Ideally these should be zero of course, and they actually are pretty close
to zero.
Finally, even if you get 1 imaginary frequency, you should always check the
motion of the atoms to make sure that it makes sense. That is, you may have
ended up with a different TS than the one you want.
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The first six low frequencies in the gaussian output (you will see that
they are separated from the "other" low frequencies), correspond to
the
translation and rotation of the molecule as a whole, and they should
ideally be zero. If you are looking for a transition state you need an
imaginary frequency that corresponds to a normal vibrational mode. Once
you have located a stationary point with one negative frequency, it is
often useful to "animate" the vibrational modes (you can do it with a
program like "molden") to check if the movement corresponds to the one
you are looking for. For what I read in the output file you have sent, I
would say that you have just located a minimum.
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It is my understanding that the low frequencies listed are rotational
frequencies that can be ignored. The first "real" frequency would be
the
one labeled as "1", i.e., 49.5388.
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