GENERAL INFO

Title: /Dimer/Al_Me_Cl/Reactants/CAT/SOLV SOLV
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1231
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 27 H 30 Al 1 N 1 O 3
Calculation type: Single point Structure
Method(s): RB97D3

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent 1-Hexanol
Eps= 12.510000
Eps(inf)= 2.010157

JOB |

Energies

Energy Value Units
SCF Done: -1329.08504738 Eh

Energy Value Units
HF -1329.0850474 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7007 -5.2445 0.0401 5.5135

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9692 -185.9038 -195.0041 18.8428 -7.3254 -10.7156

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