From owner-chemistry&$at$&ccl.net Wed Jun 23 19:20:00 2021 From: "Eduardo Lemos de Sa edulsa|-|ufpr.br" To: CCL Subject: CCL:G: Trying to get rotational radius (gaussian16) Message-Id: <-54417-210623181025-12551-633auaaipBnBAot/a/kbMg:server.ccl.net> X-Original-From: Eduardo Lemos de Sa Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Wed, 23 Jun 2021 22:10:13 +0000 MIME-Version: 1.0 Sent to CCL by: Eduardo Lemos de Sa [edulsa*o*ufpr.br] Dear Tian Lu Thank you for your suggestion. I will try Shermo. My best wishes Eduardo Eduardo Lemos de Sá Professor Titular Departamento de Química (http://www.quimica.ufpr.br/paginas/edulsa) 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: owner-chemistry+edulsa==ufpr.br _ ccl.net on behalf of Tian Lu sobereva^-^sina.com 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(~)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 0.70266http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt