GENERAL INFO

Title: /Ni/BS1/PMe3 OATS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68957
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jover Modrego, Jesús
Formula: C9H14BrNiP
Calculation type: Geometry optimization TS
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
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -3435.12212465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7333 2.4282 1.9307 3.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1322 -109.9022 -95.4702 -10.3377 -1.6219 -7.5664

JOB |

Energies

Energy Value Units
SCF Done: -3435.12212465 Eh
Zero-point correction 0.206061 Eh
Thermal correction to Energy 0.221487 Eh
Thermal correction to Enthalpy 0.222431 Eh
Thermal correction to Gibbs Free Energy 0.159737 Eh
Sum of electronic and zero-point Energies -3434.916063 Eh
Sum of electronic and thermal Energies -3434.900638 Eh
Sum of electronic and thermal Enthalpies -3434.899694 Eh
Sum of electronic and thermal Free Energies -3434.962387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7333 2.4282 1.9307 3.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1322 -109.9022 -95.4702 -10.3377 -1.6219 -7.5664

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