GENERAL INFO

Title: /N_hexane NiPMe3-3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/6244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Funes-Ardoiz, Ignacio
Formula: C 9 H 27 Ni 1 P 3
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: -1552.92427921 Eh

Energy Value Units
HF -1552.9242792 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0803 0.0273 0.3151 0.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7640 -115.2396 -107.7036 -0.8198 1.4099 2.4705

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