GENERAL INFO

Title: /THF 3-Br-PMe3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/6203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Funes-Ardoiz, Ignacio
Formula: C 12 H 23 Br 1 Ni 1 P 2
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: -1336.71315151 Eh

Energy Value Units
HF -1336.7131515 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2061 2.2167 2.3371 3.9042

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7949 -127.1368 -139.1210 -10.9095 -7.0803 -8.0057

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