GENERAL INFO

Title: /THF 8-Cl-PMe3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/6198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Funes-Ardoiz, Ignacio
Formula: C 12 H 23 Cl 1 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: -1783.69729748 Eh

Energy Value Units
HF -1783.6972975 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5899 -3.5926 -6.7631 8.0841

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4591 -135.9380 -132.3613 -7.0565 1.5776 -9.2918

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