Subject: quadrupole coupling contstants

From: <[email-masked]>
Date: Mon, 12 Dec 1994 18:46:31 +0000 (O)

Dear CCL: 

Dose anyone know how to calculate the quadrupole coupling constants in MHz
using the following data from an ab initio job? Thank you very much for 
your assisstance.

Adel El-Azhary
Cairo University

===========================================================================

                     Dipole Moment in atomic units

                     x               y               z
 Electronic    -25.22565938      0.00000000     41.14626548
 Nuclear        26.16293578      0.00000000    -41.43691737
 Total           0.93727640      0.00000000     -0.29065188
 Dipole Moment     0.98130809

                     In Debyes

                     x               y               z
 Electronic    -64.11726324      0.00000000    104.58342815
 Nuclear        66.49958343      0.00000000   -105.32219193
 Total           2.38232019      0.00000000     -0.73876377
 Dipole Moment     2.49423764

 Second Moments and Quadrupole Moments are calculated
 relative to the origin of the coordinate frame

 Second Moments - in atomic units

                XX         YY         ZZ         XY         XZ         YZ
 Electronic -114.12783  -29.06291 -149.51676    0.00000   37.19446    0.00000
 Nuclear      95.35667   11.17119  133.49805    0.00000  -36.93342    0.00000
 Total       -18.77116  -17.89172  -16.01871    0.00000    0.26104    0.00000

 Quadrupole Moments -- in atomic units

                XX         YY         ZZ         XY         XZ         YZ
 Electronic  -24.83799  102.75938  -77.92138    0.00000   55.79170    0.00000
 Nuclear      23.02205 -103.25616   80.23412    0.00000  -55.40013    0.00000
 Total        -1.81595   -0.49679    2.31273    0.00000    0.39156    0.00000

 Quadrupole Moments -- in E.S.U. units (10**-26 ESU CM**2)

                XX         YY         ZZ         XY         XZ         YZ
 Electronic  -33.40797  138.21497 -104.80700    0.00000   75.04179    0.00000
 Nuclear      30.96546 -138.88316  107.91770    0.00000  -74.51512    0.00000
 Total        -2.44251   -0.66819    3.11071    0.00000    0.52667    0.00000
 Electric fields at nuclei (atomic units)
          Atom                Ex            Ey            Ez
          N           -0.0843679     0.0000000     0.0354536
          C           -0.0072302     0.0000000     0.0005697
          C            0.0028301     0.0000000    -0.0022156
          C           -0.0000986     0.0000000    -0.0138588
          H            0.0013261     0.0000000     0.0090170
          H            0.0040023    -0.0075692    -0.0014053
          H            0.0040023     0.0075692    -0.0014053
          H           -0.0032318    -0.0080626    -0.0032587
          H           -0.0032318     0.0080626    -0.0032587