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



Dear Friends,
I have done NMR calculation of TMS using DFT/B3LYP/6-311++G(d,p) level in Gaussian09. In the output file I got the following results.
SCF GIAO Magnetic shielding tensor (ppm):
  1  Si   Isotropic =   350.9089   Anisotropy =    23.3291
   XX=   364.5002   YX=    -3.4060   ZX=    -8.4237
   XY=    -6.6748   YY=   352.7363   ZY=   -20.1987
   XZ=    -6.3689   YZ=   -20.9005   ZZ=   335.4903
   Eigenvalues:   320.0267   366.2384   366.4616
  2  H    Isotropic =    27.6931   Anisotropy =     6.8972
   XX=    25.6639   YX=     0.7693   ZX=     1.0970
   XY=     0.7241   YY=    27.4233   ZY=     3.0600
   XZ=     1.1364   YZ=     3.0440   ZZ=    29.9922
   Eigenvalues:    25.3892    25.3989    32.2913
  3  C    Isotropic =   189.7463   Anisotropy =    10.1622
   XX=   190.6117   YX=     1.3229   ZX=    -1.2917
   XY=    -0.1326   YY=   193.5918   ZY=    -6.9214
   XZ=    -0.9132   YZ=    -4.2351   ZZ=   185.0356
   Eigenvalues:   182.2206   190.4973   196.5212
  4  C    Isotropic =   189.7744   Anisotropy =    10.0913
   XX=   193.9753   YX=     0.0365   ZX=    -4.0105
   XY=    -1.7061   YY=   188.6455   ZY=    -2.5958
   XZ=    -5.6748   YZ=    -4.5671   ZZ=   186.7023
   Eigenvalues:   182.2621   190.5591   196.5019
  5  C    Isotropic =   189.7579   Anisotropy =    10.1740
   XX=   194.1137   YX=    -3.7096   ZX=    -0.5168
   XY=    -2.7144   YY=   188.3291   ZY=    -4.4505
   XZ=     2.0998   YZ=    -5.6908   ZZ=   186.8309
   Eigenvalues:   182.2505   190.4826   196.5406
  6  H    Isotropic =    32.3862   Anisotropy =    10.4268
   XX=    30.7754   YX=     0.8238   ZX=    -4.7195
   XY=     1.0531   YY=    29.9167   ZY=    -1.4742
   XZ=    -4.5227   YZ=    -1.2606   ZZ=    36.4664
   Eigenvalues:    28.1783    29.6428    39.3373
  7  H    Isotropic =    32.6324   Anisotropy =     9.5086
   XX=    33.7093   YX=    -3.9762   ZX=     0.3337
   XY=    -4.2097   YY=    35.1699   ZY=    -2.0964
   XZ=     0.3073   YZ=    -2.3609   ZZ=    29.0179
   Eigenvalues:    28.0433    30.8823    38.9714
  8  H    Isotropic =    32.5971   Anisotropy =     8.4056
   XX=    32.9969   YX=     3.1214   ZX=     3.6323
   XY=     3.1402   YY=    32.7549   ZY=     1.4633
   XZ=     3.4972   YZ=     1.5274   ZZ=    32.0396
   Eigenvalues:    28.5943    30.9962    38.2008
  9  H    Isotropic =    32.3837   Anisotropy =    10.4366
   XX=    37.8260   YX=     0.1568   ZX=     3.6735
   XY=     0.0681   YY=    28.1777   ZY=     0.0444
   XZ=     3.3682   YZ=     0.2128   ZZ=    31.1473
   Eigenvalues:    28.1719    29.6378    39.3414
 10  H    Isotropic =    32.6405   Anisotropy =     9.5061
   XX=    31.3241   YX=     1.0736   ZX=    -2.3375
   XY=     1.0382   YY=    33.4056   ZY=    -4.9675
   XZ=    -2.0053   YZ=    -5.0269   ZZ=    33.1919
   Eigenvalues:    28.0607    30.8829    38.9779
 11  H    Isotropic =    32.5950   Anisotropy =     8.4110
   XX=    30.5468   YX=    -0.8270   ZX=    -1.8590
   XY=    -0.7204   YY=    35.4200   ZY=     3.8496
   XZ=    -1.9133   YZ=     3.7707   ZZ=    31.8181
   Eigenvalues:    28.5739    31.0087    38.2023
 12  H    Isotropic =    32.6383   Anisotropy =     9.5086
   XX=    38.6520   YX=     1.0780   ZX=    -1.3408
   XY=     0.7935   YY=    30.1038   ZY=    -1.5671
   XZ=    -1.2956   YZ=    -1.3783   ZZ=    29.1593
   Eigenvalues:    28.0582    30.8794    38.9774
 13  H    Isotropic =    32.5961   Anisotropy =     8.4179
   XX=    30.4918   YX=    -1.0413   ZX=     0.3605
   XY=    -0.9231   YY=    29.1174   ZY=     0.3169
   XZ=     0.3869   YZ=     0.4000   ZZ=    38.1792
   Eigenvalues:    28.5808    30.9995    38.2081
 14  H    Isotropic =    32.3895   Anisotropy =    10.4394
   XX=    29.3117   YX=    -1.4233   ZX=     0.7311
   XY=    -1.2598   YY=    39.1697   ZY=     0.2515
   XZ=     0.6449   YZ=    -0.0576   ZZ=    28.6870
   Eigenvalues:    28.1801    29.6393    39.3491


Out of these which value should I take as absolute shielding constant for H and C?
Regards
Dr. Renjith Raveendran Pillai

On Mon, Aug 1, 2016 at 7:25 PM, Hans-Ullrich SIEHL ullrich.siehl%x%uni-ulm.de <owner-chemistry ":at:" 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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--
Dr. RENJITH RAVEENDRAN PILLAI