GENERAL INFO

Title: /C6F5_Bpin/pCF3_PhI Cu_Phen_C6F5_pCF3PhI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43164
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C25H12CuF8IN2
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: -2076.99251389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4523 13.1522 -3.9961 15.1849

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.4703 -119.1370 -241.2328 24.1625 38.3171 50.7658

JOB |

Energies

Energy Value Units
SCF Done: -2076.99251389 Eh
Zero-point correction 0.317599 Eh
Thermal correction to Energy 0.350350 Eh
Thermal correction to Enthalpy 0.351294 Eh
Thermal correction to Gibbs Free Energy 0.248708 Eh
Sum of electronic and zero-point Energies -2076.674915 Eh
Sum of electronic and thermal Energies -2076.642164 Eh
Sum of electronic and thermal Enthalpies -2076.641219 Eh
Sum of electronic and thermal Free Energies -2076.743806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4523 13.1522 -3.9961 15.1849

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.4703 -119.1371 -241.2328 24.1625 38.3170 50.7659

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