From owner-chemistry@ccl.net Tue Aug 2 08:27:01 2016 From: "Norrby, Per-Ola Per-Ola.Norrby|a|astrazeneca.com" To: CCL Subject: CCL:G: Absolute shielding constatn of H and C in TMS for NMR chemical shift Message-Id: <-52344-160802042915-6450-A6L6BVUmH5IptbV287yqZg]^[server.ccl.net> X-Original-From: "Norrby, Per-Ola" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Tue, 2 Aug 2016 08:29:05 +0000 MIME-Version: 1.0 Sent to CCL by: "Norrby, Per-Ola" [Per-Ola.Norrby[a]astrazeneca.com] If you use symmetry, make sure it is the right one, there is also a multiple maximum Td structure of TMS! You can accidentally converge to the wrong one if you start out bad. Check by Freq calculation. /Per-Ola Sent from my iPhone > On 1 aug. 2016, at 17:42, Hans-Ullrich SIEHL ullrich.siehl%x%uni-ulm.de wrote: > > > Sent to CCL by: Hans-Ullrich SIEHL [ullrich.siehl-$-uni-ulm.de] > Donīt forget that TMS has symmetry TD > > Hans-Ullrich Siehl > > Mon 01.08.2016, 15:55:07 (CEST) > > >> On 01.08.2016 08:10, Norrby, Per-Ola Per-Ola.Norrby#,#astrazeneca.com wrote: >> >> Sent to CCL by: "Norrby, Per-Ola" [Per-Ola.Norrby-,-astrazeneca.com] >> Just calculate tetramethylsilane (TMS) at exactly the same level, and use that calculated value as zero. A very rapid calculation. >> >> /Per-Ola >> >> Sent from my iPhone >> >>> On 1 aug. 2016, at 04:35, Renjith Raveendran Pillai renjithkadavoor * gmail.com wrote: >>> >>> >>> Sent to CCL by: "Renjith Raveendran Pillai" [renjithkadavoor:_:gmail.com] >>> Dear Friends, >>> I have calculated the SCF GIAO magnetic shiedling tensor (ppm) in DMSO using Gaussian09 for a chalcone derivative at b3lyp/6-311g++(d,p) level. In order to calculate 1H and 13 C NMR chemical shifts values theoretically, I want to know the values of absolute shielding constants of hydrogen and carbon. Anyone Please help me. >>> Regards >>> Dr. Renjith Raveendran Pillai >>> Assistant Professor >>> Univeristy of Kerala >>> Trivandrum, Kerala, India >>> email: renjithkadavoor]-[gmail.com> >> ________________________________ >> >> >> Confidentiality Notice: This message is private and may contain confidential and proprietary information. If you have received this message in error, please notify us and remove it from your system and note that you must not copy, distribute or take any action in reliance on it. Any unauthorized use or disclosure of the contents of this message is not permitted and may be unlawful.http://www.ccl.net/chemistry/sub_unsub.shtml> > ________________________________ Confidentiality Notice: This message is private and may contain confidential and proprietary information. If you have received this message in error, please notify us and remove it from your system and note that you must not copy, distribute or take any action in reliance on it. Any unauthorized use or disclosure of the contents of this message is not permitted and may be unlawful.