GENERAL INFO

Title: /C6F5_Bpin/PhI Cu_Phen_PhC6F5_I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43140
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C24H13CuF5IN2
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: -1740.03001892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8320 -8.8958 1.7870 15.7159

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6034 -194.1488 -200.5665 -8.1800 13.4328 29.9229

JOB |

Energies

Energy Value Units
SCF Done: -1740.03001892 Eh
Zero-point correction 0.315593 Eh
Thermal correction to Energy 0.344422 Eh
Thermal correction to Enthalpy 0.345366 Eh
Thermal correction to Gibbs Free Energy 0.251731 Eh
Sum of electronic and zero-point Energies -1739.714426 Eh
Sum of electronic and thermal Energies -1739.685597 Eh
Sum of electronic and thermal Enthalpies -1739.684653 Eh
Sum of electronic and thermal Free Energies -1739.778288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8320 -8.8959 1.7870 15.7159

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6034 -194.1488 -200.5664 -8.1800 13.4328 29.9230

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