GENERAL INFO

Title: /Ni/BS1/PMe3 A1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68961
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C9H14BrNiP
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -3435.14037418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4858 -0.7380 1.5193 3.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2636 -102.6923 -92.7955 -10.5305 1.3794 7.7100

JOB |

Energies

Energy Value Units
SCF Done: -3435.14037418 Eh
Zero-point correction 0.205779 Eh
Thermal correction to Energy 0.221595 Eh
Thermal correction to Enthalpy 0.222539 Eh
Thermal correction to Gibbs Free Energy 0.159492 Eh
Sum of electronic and zero-point Energies -3434.934595 Eh
Sum of electronic and thermal Energies -3434.918779 Eh
Sum of electronic and thermal Enthalpies -3434.917835 Eh
Sum of electronic and thermal Free Energies -3434.980883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4858 -0.7379 1.5193 3.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2635 -102.6921 -92.7955 -10.5305 1.3794 7.7101

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