GENERAL INFO

Title: /THF TS-1-2-Br-PMe3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/6240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Funes-Ardoiz, Ignacio
Formula: C 15 H 32 Br 1 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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1797.83515434 Eh

Energy Value Units
HF -1797.8351543 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5905 -11.0662 -8.0681 13.7078

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8842 -173.2089 -173.5142 19.5756 8.9743 -16.0885

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