GENERAL INFO

Title: /OATS C6F5-pOH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43394
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C24H13CuF5IN2O
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 n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -1815.13067802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2395 0.3828 -7.6902 10.5686

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7602 -214.1349 -194.1222 10.9676 25.9057 35.6981

JOB |

Energies

Energy Value Units
SCF Done: -1815.13067802 Eh
Zero-point correction 0.315565 Eh
Thermal correction to Energy 0.345432 Eh
Thermal correction to Enthalpy 0.346376 Eh
Thermal correction to Gibbs Free Energy 0.250983 Eh
Sum of electronic and zero-point Energies -1814.815114 Eh
Sum of electronic and thermal Energies -1814.785246 Eh
Sum of electronic and thermal Enthalpies -1814.784302 Eh
Sum of electronic and thermal Free Energies -1814.879695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2395 0.3828 -7.6902 10.5686

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7602 -214.1350 -194.1222 10.9676 25.9057 35.6981

Report data Creative Commons License
This HTML file Creative Commons License