CCL: Needed help in interpretation of the results.

 Sent to CCL by: "Rudolf Herrmann"
 [rudolf.herrmann,+,physik.uni-augsburg.de]
 Hello,
 > Hii CCL readers,
 >
 >   I am using Turbomole, i have performed a calculation on carboxylic acid,
 > I
 > used Restricted Hartree-fock method and convergence factor used is 10-7,
 > asked the application to calculate the NMR shielding.
 >
 >   The job was successful it gave me an output file, its a human readable
 > file but i am unable to interpret its results.
 > i am here with pasting the results, if any one can help me in interpreting
 > the results, can explain me briefly what are those values, i will be much
 > thankful.
 >
 it depends on what information you want to obtain from your calculation.
 Let's say, you want to compare the chemical shifts with experimental
 values from solution NMR. Then take the isotropic values and relate them
 to that of the standards used in NMR spectroscopy, i.e. TMS for C and H,
 and water for O. You have to calculate these values with the same method
 and basis set as used in your example. The delta value to be compared with
 the experiment is then:
 delta(compound) = isotr(standard) - isotr(compound)
 Hope this helps
 Rudolf.
 >
 > $nmr rhf shielding constants
 > #   NO. TYPE   MULT.     ISOTROPIC        ANISOTROPIC  dD/dB-CONTRIBUTION
 >      1   o      1      161.66655533      249.88593341     -233.44145446
 >      2   c      1       36.06703273      169.33675006     -212.86538167
 >      3   o      1      -85.83832058      624.85981932     -480.92857026
 >      4   h      1       27.03601664       10.65610582       -2.21326829
 >      5   h      1       24.99107514        4.78581852       -2.99780226
 > $end
 >
 > your help will be much appreciated.
 >
 >
 > Thanks
 > Rocky
 >
 --
 Dr. Rudolf Herrmann
 Institut für Physik
 Universität Augsburg
 D-86159 Augsburg