GENERAL INFO

Title: /Ni/BS1/NHC_CF3 OATS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68939
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jover Modrego, Jesús
Formula: C11H7BrF6N2Ni
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: -3874.28558067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9102 1.7400 -2.4981 4.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4630 -133.6392 -124.8290 -2.2033 -2.7464 1.3991

JOB |

Energies

Energy Value Units
SCF Done: -3874.28558067 Eh
Zero-point correction 0.172046 Eh
Thermal correction to Energy 0.191376 Eh
Thermal correction to Enthalpy 0.192320 Eh
Thermal correction to Gibbs Free Energy 0.119782 Eh
Sum of electronic and zero-point Energies -3874.113535 Eh
Sum of electronic and thermal Energies -3874.094204 Eh
Sum of electronic and thermal Enthalpies -3874.093260 Eh
Sum of electronic and thermal Free Energies -3874.165798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9102 1.7400 -2.4981 4.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4630 -133.6392 -124.8290 -2.2033 -2.7464 1.3991

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