CCL:G: Trying to get rotational radius (gaussian16)
- From: "Tian Lu" <sobereva__sina.com>
- Subject: CCL:G: Trying to get rotational radius (gaussian16)
- Date: Wed, 23 Jun 2021 13:32:04 -0400
Sent to CCL by: "Tian Lu" [sobereva(~)sina.com]
Dear Eduardo Lemos de Sa,
I think this is because the format width of outputting corresponding
variables is too limited.
You can use Shermo code (http://sobereva.com/soft/shermo/) to obtain moments
of inertia. Just download the code, boot up it, and input the path of output
file of frequency analysis of Gaussian, then Shermo will immediately print
various thermodynamic quantities as well as some intermediate information,
including moments of inertia. The unit is explicitly given. Then you can
easily convert it to rotation radius.
Best regards,
Tian Lu
---------------------
Sent to CCL by: "Eduardo Lemos de Sa" [edulsa(~)ufpr.br]
Dear
I stall with a problem to calculate rotational radius in g16(c.01). At
first, I found in output file:
Molecular mass: 649.03443 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- ******************************
X -0.18621 0.74195 0.64408
Y 0.95290 -0.02334 0.30238
Z -0.23939 -0.67005 0.70266