GENERAL INFO

Title: /N_hexane NiPMe3-4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/6245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Funes-Ardoiz, Ignacio
Formula: C 12 H 36 Ni 1 P 4
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 n-Hexane
Eps= 1.881900
Eps(inf)= 1.890350

JOB |

Energies

Energy Value Units
SCF Done: -2014.13698014 Eh

Energy Value Units
HF -2014.1369801 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.2232 0.0000 0.2232

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4314 -148.3273 -151.5976 0.6636 -0.1445 2.6453

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