GENERAL INFO

Title: /Ni/BS1/NHC_CF3 A4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68940
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C17H12F6N2Ni
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
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -1534.52600552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2164 -6.0725 0.9230 9.4765

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0281 -143.2277 -144.0484 16.8251 -6.6307 -2.2143

JOB |

Energies

Energy Value Units
SCF Done: -1534.52600552 Eh
Zero-point correction 0.262605 Eh
Thermal correction to Energy 0.285826 Eh
Thermal correction to Enthalpy 0.286770 Eh
Thermal correction to Gibbs Free Energy 0.206262 Eh
Sum of electronic and zero-point Energies -1534.263401 Eh
Sum of electronic and thermal Energies -1534.240180 Eh
Sum of electronic and thermal Enthalpies -1534.239236 Eh
Sum of electronic and thermal Free Energies -1534.319744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2164 -6.0725 0.9230 9.4765

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0282 -143.2277 -144.0484 16.8251 -6.6307 -2.2143

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