GENERAL INFO

Title: /Toluene NiPMe3-2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/6305
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 Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -1091.70878163 Eh

Energy Value Units
HF -1091.7087816 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0203 0.0523 0.0643 0.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7200 -74.1939 -79.7432 -4.8104 2.4273 -1.7681

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