GENERAL INFO

Title: /OATS pCN-mF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42677
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C25H16CuFIN3
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: -1435.23689076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1791 2.2950 -12.6698 15.2541

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4962 -219.2275 -208.4834 19.2387 6.9957 59.5210

JOB |

Energies

Energy Value Units
SCF Done: -1435.23689076 Eh
Zero-point correction 0.342991 Eh
Thermal correction to Energy 0.369777 Eh
Thermal correction to Enthalpy 0.370721 Eh
Thermal correction to Gibbs Free Energy 0.281840 Eh
Sum of electronic and zero-point Energies -1434.893900 Eh
Sum of electronic and thermal Energies -1434.867114 Eh
Sum of electronic and thermal Enthalpies -1434.866170 Eh
Sum of electronic and thermal Free Energies -1434.955051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1791 2.2950 -12.6699 15.2542

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4962 -219.2277 -208.4835 19.2388 6.9957 59.5210

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