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

 Sent to CCL by: Eduardo Lemos de Sa [edulsa*o*]
 Dear Tian Lu
 Thank you for your suggestion. I will try Shermo.
 My best wishes
 Eduardo Lemos de Sá
 Professor Titular
 Departamento de Química (
 Universidade Federal do Paraná
 R. Cel Francisco H. dos Santos, s/n
 Centro Politécnico - Cx. Postal 19032
 Jardim das Américas - CEP: 81531-980-Curitiba - PR -Brasil
 fone: +55(41)3361-3300
 fax:  +55(41)3361-3186
 > From: _
 < _> on behalf of Tian Lu
 sobereva^-^ <owner-chemistry _>
 Sent: Wednesday, June 23, 2021 2:32 PM
 To: Eduardo Lemos de Sa
 Subject: CCL:G: Trying to get rotational radius (gaussian16)
 Sent to CCL by: "Tian  Lu" [sobereva(~)]
 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 ( 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(~)]
 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