GENERAL INFO

Title: /Dimer/Al_H_I/Reactants/CAT/SOLV SOLV
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1022
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 21 H 18 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: -1093.26408702 Eh

Energy Value Units
HF -1093.264087 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0037 -6.0729 0.7478 6.4385

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1067 -148.4008 -156.3012 20.9942 -7.2746 -10.6934

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