GENERAL INFO

Title: /THF NiPMe3-2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/6190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Funes-Ardoiz, Ignacio
Formula: C 6 H 18 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: -1091.70993065 Eh

Energy Value Units
HF -1091.7099306 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0217 0.0603 0.0815 0.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4788 -71.7892 -78.7303 -6.1572 3.0554 -2.3563

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