GENERAL INFO

Title: /pCF3_Bpin/PhI Cu_Phen_pCF3PhPh_I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43081
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C25H17CuF3IN2
Calculation type: Geometry optimization Minimum
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: -1580.94112610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.3594 1.0677 2.3343 17.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1142 -177.1363 -210.6343 1.7140 12.8654 14.6419

JOB |

Energies

Energy Value Units
SCF Done: -1580.94112610 Eh
Zero-point correction 0.361265 Eh
Thermal correction to Energy 0.389161 Eh
Thermal correction to Enthalpy 0.390105 Eh
Thermal correction to Gibbs Free Energy 0.297282 Eh
Sum of electronic and zero-point Energies -1580.579862 Eh
Sum of electronic and thermal Energies -1580.551965 Eh
Sum of electronic and thermal Enthalpies -1580.551021 Eh
Sum of electronic and thermal Free Energies -1580.643844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.3594 1.0677 2.3343 17.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1142 -177.1363 -210.6343 1.7140 12.8654 14.6420

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