GENERAL INFO

Title: /Ni/BS1/NHC_CF3 A0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68944
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C10H4F12N4Ni
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: -1971.51596584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0063 -0.0833 0.2786 0.2909

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1564 -153.8622 -153.8114 0.6266 -0.1024 1.1230

JOB |

Energies

Energy Value Units
SCF Done: -1971.51596584 Eh
Zero-point correction 0.162685 Eh
Thermal correction to Energy 0.187089 Eh
Thermal correction to Enthalpy 0.188033 Eh
Thermal correction to Gibbs Free Energy 0.102647 Eh
Sum of electronic and zero-point Energies -1971.353280 Eh
Sum of electronic and thermal Energies -1971.328877 Eh
Sum of electronic and thermal Enthalpies -1971.327933 Eh
Sum of electronic and thermal Free Energies -1971.413318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0063 -0.0833 0.2786 0.2909

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1565 -153.8622 -153.8114 0.6266 -0.1024 1.1230

Report data Creative Commons License
This HTML file Creative Commons License