GENERAL INFO

Title: /OATS pF-pCOMe
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42660
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C26H19CuFIN2O
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: -1495.64273640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5613 1.1185 -6.7319 12.5742

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4190 -190.4374 -175.7917 -0.9227 11.3798 49.5480

JOB |

Energies

Energy Value Units
SCF Done: -1495.64273640 Eh
Zero-point correction 0.381708 Eh
Thermal correction to Energy 0.410345 Eh
Thermal correction to Enthalpy 0.411289 Eh
Thermal correction to Gibbs Free Energy 0.317214 Eh
Sum of electronic and zero-point Energies -1495.261028 Eh
Sum of electronic and thermal Energies -1495.232392 Eh
Sum of electronic and thermal Enthalpies -1495.231448 Eh
Sum of electronic and thermal Free Energies -1495.325523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5613 1.1185 -6.7319 12.5742

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4190 -190.4373 -175.7917 -0.9227 11.3798 49.5481

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