From chemistry-request@ccl.net Wed Jul 14 17:09:11 2004 Received: from electra.cc.umanitoba.ca (electra.cc.umanitoba.ca [130.179.16.23]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i6EM9ApT016518 for ; Wed, 14 Jul 2004 17:09:10 -0500 Received: from hultin (hultin.chem.umanitoba.ca [130.179.48.60]) by electra.cc.umanitoba.ca (8.13.0/8.13.0) with SMTP id i6EMFIuZ020111 for ; Wed, 14 Jul 2004 17:15:20 -0500 (CDT) From: "Phil Hultin" To: "Computational Chemistry List" Subject: Gaussian Dipole Output Date: Wed, 14 Jul 2004 17:15:19 -0500 Message-ID: MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_02AE_01C469C6.24047710" X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.6604 (9.0.2911.0) Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1409 X-Spam-Status: No, hits=1.0 required=7.5 tests=HTML_30_40,HTML_MESSAGE autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net This is a multi-part message in MIME format. ------=_NextPart_000_02AE_01C469C6.24047710 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit A colleague asked me why the dipole data in the "archive" portion of a Gaussian output file is not the same as the dipole data expressed only a few lines above where all the multipole moments are displayed. I had to admit that I had not observed this before but on checking all my output files I see that this is indeed the case. Can anyone explain why these entries differ? Is it simply that the "archive" is not expressed in Debye? If so, what unit is it expressed in? Dr. Philip G. Hultin Associate Professor of Chemistry University of Manitoba Winnipeg, MB, Canada R3T 2N2 (vox) 204-474-9814 (fax) 204-474-7608 mailto:hultin..at..cc.umanitoba.ca http://www.umanitoba.ca/chemistry/ ------=_NextPart_000_02AE_01C469C6.24047710 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
A = colleague asked me=20 why the dipole data in the "archive" portion of a Gaussian output file = is not=20 the same as the dipole data expressed only a few lines above where all = the=20 multipole moments are displayed.  I had to admit that I had not = observed=20 this before but on checking all my output files I see that this is = indeed the=20 case.
 
Can = anyone explain=20 why these entries differ?  Is it simply that the "archive" is not = expressed=20 in Debye?  If so, what unit is it expressed in?

Dr. Philip G. Hultin
Associate Professor of=20 Chemistry
University of Manitoba
Winnipeg, MB, Canada R3T = 2N2
(vox)=20 204-474-9814
(fax) 204-474-7608
mailto:hultin..at..cc.umanitoba.ca<= BR>http://www.umanitoba.ca/chemistry/

 
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