CCL:G: Absolute shielding constatn of H and C in TMS for NMR chemical shift



 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
 <owner-chemistry(-)ccl.net> wrote:
 >
 >
 > Sent to CCL by: Hans-Ullrich SIEHL [ullrich.siehl-$-uni-ulm.de]
 > Don´t 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 <owner-chemistry a ccl.net> 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>
 >> ________________________________
 >>
 >>
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