GENERAL INFO

Title: /Gas_Opt/wB97XD/Reactants/Iodide/SOLV SOLV
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17934
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: I 1
Calculation type: Single point Structure
Method(s): RwB97XD

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group OH NOp 48

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: -11.5735192893 Eh

Energy Value Units
HF -11.5735193 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.0368 -25.0368 -25.0368 0.0000 0.0000 0.0000

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