GENERAL INFO

Title: /N_hexane NiPMe3-2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/6242
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 n-Hexane
Eps= 1.881900
Eps(inf)= 1.890350

JOB |

Energies

Energy Value Units
SCF Done: -1091.70848529 Eh

Energy Value Units
HF -1091.7084853 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0140 0.0406 0.0780 0.0891

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0306 -74.9354 -79.5848 -4.5947 2.2984 -1.6393

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