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

[Hans-Ullrich SIEHL <ullrich.siehl\a/uni-ulm.de>]

 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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