CCL:G: Trying to get rotational radius (gaussian16)



 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