GENERAL INFO

Title: /OATS pF-pMe
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42658
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C25H19CuFIN2
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: -1382.30687144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1993 0.7142 -7.6149 10.5036

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5923 -193.4773 -169.1433 2.9813 14.6341 43.3382

JOB |

Energies

Energy Value Units
SCF Done: -1382.30687144 Eh
Zero-point correction 0.371543 Eh
Thermal correction to Energy 0.398572 Eh
Thermal correction to Enthalpy 0.399517 Eh
Thermal correction to Gibbs Free Energy 0.309056 Eh
Sum of electronic and zero-point Energies -1381.935328 Eh
Sum of electronic and thermal Energies -1381.908299 Eh
Sum of electronic and thermal Enthalpies -1381.907355 Eh
Sum of electronic and thermal Free Energies -1381.997815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1992 0.7142 -7.6149 10.5036

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5925 -193.4773 -169.1433 2.9813 14.6341 43.3382

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