GENERAL INFO

Title: /OATS pH-pCF3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42655
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C25H17CuF3IN2
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: -1580.79173901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1852 -2.3330 -10.8543 13.7934

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2097 -204.9514 -193.2476 -4.4447 13.3864 16.3225

JOB |

Energies

Energy Value Units
SCF Done: -1580.79173901 Eh
Zero-point correction 0.356931 Eh
Thermal correction to Energy 0.384841 Eh
Thermal correction to Enthalpy 0.385786 Eh
Thermal correction to Gibbs Free Energy 0.292816 Eh
Sum of electronic and zero-point Energies -1580.434808 Eh
Sum of electronic and thermal Energies -1580.406898 Eh
Sum of electronic and thermal Enthalpies -1580.405953 Eh
Sum of electronic and thermal Free Energies -1580.498923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1853 -2.3331 -10.8543 13.7934

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2096 -204.9514 -193.2476 -4.4447 13.3864 16.3225

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