GENERAL INFO

Title: CAT-solv
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/320
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: -1329.08737250 Eh

Energy Value Units
HF -1329.0873725 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4589 0.0803 -5.4611 5.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3570 -188.7070 -181.1456 0.3127 2.3392 4.3260

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