GENERAL INFO

Title: /OATS pOMe-pCF3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42612
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C26H19CuF3IN2O
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: -1695.31845620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9375 -1.5254 -9.3161 12.3337

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1379 -217.8453 -193.5018 -2.2753 14.1577 18.2366

JOB |

Energies

Energy Value Units
SCF Done: -1695.31845620 Eh
Zero-point correction 0.389809 Eh
Thermal correction to Energy 0.420219 Eh
Thermal correction to Enthalpy 0.421163 Eh
Thermal correction to Gibbs Free Energy 0.323007 Eh
Sum of electronic and zero-point Energies -1694.928647 Eh
Sum of electronic and thermal Energies -1694.898237 Eh
Sum of electronic and thermal Enthalpies -1694.897293 Eh
Sum of electronic and thermal Free Energies -1694.995449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9376 -1.5254 -9.3161 12.3337

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1379 -217.8453 -193.5018 -2.2753 14.1577 18.2366

Report data Creative Commons License
This HTML file Creative Commons License