From AZHARI@FRCU.EUN.EG Mon Dec 12 13:41:30 1994 Received: from FRCU.EUN.EG for AZHARI@FRCU.EUN.EG by www.ccl.net (8.6.9/930601.1506) id LAA10947; Mon, 12 Dec 1994 11:46:58 -0500 From: Received: from FRCU.EUN.EG by FRCU.EUN.EG (PMDF V4.2-11 #3805) id <01HKKE9IJPS0006GWY@FRCU.EUN.EG>; Mon, 12 Dec 1994 18:46:31 O Date: Mon, 12 Dec 1994 18:46:31 +0000 (O) Subject: quadrupole coupling contstants To: chemistry@ccl.net Message-id: <01HKKE9IM4KY006GWY@FRCU.EUN.EG> X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT 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