GENERAL INFO

Title: /THF PhCl
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/6200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Funes-Ardoiz, Ignacio
Formula: C 6 H 5 Cl 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -691.950425949 Eh

Energy Value Units
HF -691.9504259 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2410 2.1458 -0.0019 2.4789

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3794 -40.1113 -52.1655 1.2801 0.0009 -0.0059

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