GENERAL INFO

Title: /Ni/BS1/NHC_CF3 TMTS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68942
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C17H15BF6N2NiO3
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: -1787.01166505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1297 5.0601 1.3722 6.1059

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4034 -137.1033 -186.4690 -5.7447 -3.3546 2.9240

JOB |

Energies

Energy Value Units
SCF Done: -1787.01166505 Eh
Zero-point correction 0.311132 Eh
Thermal correction to Energy 0.339393 Eh
Thermal correction to Enthalpy 0.340337 Eh
Thermal correction to Gibbs Free Energy 0.250074 Eh
Sum of electronic and zero-point Energies -1786.700533 Eh
Sum of electronic and thermal Energies -1786.672272 Eh
Sum of electronic and thermal Enthalpies -1786.671328 Eh
Sum of electronic and thermal Free Energies -1786.761591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1298 5.0601 1.3722 6.1059

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4035 -137.1033 -186.4691 -5.7447 -3.3547 2.9240

Report data Creative Commons License
This HTML file Creative Commons License