GENERAL INFO

Title: /THF PhBr
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/6226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Funes-Ardoiz, Ignacio
Formula: C 6 H 5 Br 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: -244.896841005 Eh

Energy Value Units
HF -244.896841 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2436 2.1520 -0.0019 2.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0724 -42.2734 -55.1271 0.8316 0.0013 -0.0064

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