From chemistry-request@ccl.net Sat Dec 6 03:00:06 2003 Received: from jivdhan.unipune.ernet.in (jivdhan.unipune.ernet.in [196.1.114.23]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hB67xXxp000830 for ; Sat, 6 Dec 2003 02:59:34 -0500 Received: from chem.unipune.ernet.in (chem.unipune.ernet.in [196.1.114.10]) by jivdhan.unipune.ernet.in (8.12.9/8.12.9) with ESMTP id hB67xTAg023231 for ; Sat, 6 Dec 2003 13:29:29 +0530 Received: from localhost (quanta@localhost) by chem.unipune.ernet.in (8.12.5/8.12.5/Submit) with ESMTP id hB67pWIC010019 for ; Sat, 6 Dec 2003 13:22:12 +0530 Date: Sat, 6 Dec 2003 13:21:32 +0530 (IST) From: "quanta=at=chem.unipune.ernet.in" To: CCL Subject: Exact Reference please... Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=0.0 required=7.0 tests=USER_AGENT_PINE version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Hi: I just came across an interesting quote, please let me know the exact reference of this: "Since the molecular structure of water is the essence of all life, the man who can control that structure in cellular systems will change the world." Dr. Albert Szent-Gyorgy, Nobel prize winner. Thanks in advance. ANANT From chemistry-request@ccl.net Sat Dec 6 14:04:29 2003 Received: from samuel.unet.maine.edu (samuel.unet.maine.edu [130.111.39.86]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hB6J3vxp019358 for ; Sat, 6 Dec 2003 14:03:57 -0500 Received: from osgood.unet.maine.edu (osgood.unet.maine.edu [130.111.39.64]) by samuel.unet.maine.edu (8.12.8/8.12.8) with ESMTP id hB6J3ibA020106 for ; Sat, 6 Dec 2003 14:03:44 -0500 Received: from Adamantane.maine.edu (rayfort.umecit.maine.edu [130.111.234.23]) by osgood.unet.maine.edu (8.11.6/8.11.6) with ESMTP id hB6J3b828339 for ; Sat, 6 Dec 2003 14:03:37 -0500 Message-Id: <5.1.1.6.0.20031206140258.00b53eb8*at*mail.maine.edu> X-Sender: rcfort*at*mail.maine.edu X-Mailer: QUALCOMM Windows Eudora Version 5.1.1 Date: Sat, 06 Dec 2003 14:03:38 -0500 To: chemistry*at*ccl.net From: "Raymond C. Fort Jr." Subject: Gasteiger charges for copper Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed X-MailScanner: Found to be clean, Found to be clean X-MailScanner-Information: Please contact the ISP for more information X-Spam-Status: No, hits=0.0 required=7.0 tests=none version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Can anyone point me at a source for Gasteiger charges for copper? Professor Ray Fort Jr. rcfort*at*maine.edu Department of Chemistry chemistry.umeche.maine.edu/fort.html University of Maine Voice: (207)-581-1180 Orono, ME 04469 FAX: (207)-581-1191 Computer modeling of organic and biomolecules; chemistry of lignin and cellulose From chemistry-request@ccl.net Sat Dec 6 22:11:18 2003 Received: from mx1.ustc.edu.cn ([218.22.21.1]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hB73AiJO006159 for ; Sat, 6 Dec 2003 22:10:46 -0500 Received: from mail.ustc.edu.cn (webmail.ustc.edu.cn [202.38.64.16]) by mx1.ustc.edu.cn (8.8.7/8.8.6) with SMTP id LAA32762 for ; Sun, 7 Dec 2003 11:06:12 +0800 From: hzhan!at!mail.ustc.edu.cn Received: from 202.38.82.52 (SquirrelMail authenticated user hzhan) by webmail.ustc.edu.cn with HTTP; Sun, 7 Dec 2003 11:01:37 +0800 (CST) Message-ID: <1100.202.38.82.52.1070766097.squirrel!at!webmail.ustc.edu.cn> Date: Sun, 7 Dec 2003 11:01:37 +0800 (CST) Subject: A question of the ouput in NMR calculation by Gaussian98 To: chemistry!at!ccl.net X-Mailer: SquirrelMail (version 1.3.2) MIME-Version: 1.0 Content-Type: text/plain;charset=gb2312 X-Priority: 3 Importance: Normal X-Spam-Status: No, hits=2.2 required=7.0 tests=NO_REAL_NAME,RCVD_IN_RFCI version=2.55 X-Spam-Level: ** X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Hi, every one: Here I have a question of the output file of the NMR caculation by Gaussian98. Below is part of the output file: 13 Bq Isotropic = 8.6342 Anisotropy = 0.3193 XX= 8.8470 YX= -0.0002 ZX= 0.0000 XY= -0.0062 YY= 8.2157 ZY= -0.0093 XZ= 0.0000 YZ= 0.0012 ZZ= 8.8397 From it we can see that the program calculated the chemical shifts in 9 directions(XX,YY,ZZ...). But how can I know what the directions actually are in the molecule. Is there any software that I can use to display them? Thanks.