GENERAL INFO

Title: /C6F5_Bpin/PhI Cu_Phen_C6F5_PhI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43145
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: -1739.94606719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8191 12.5653 -4.3864 14.1545

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.6620 -89.0903 -232.4779 13.5286 46.8748 48.0481

JOB |

Energies

Energy Value Units
SCF Done: -1739.94606719 Eh
Zero-point correction 0.312178 Eh
Thermal correction to Energy 0.341725 Eh
Thermal correction to Enthalpy 0.342670 Eh
Thermal correction to Gibbs Free Energy 0.245110 Eh
Sum of electronic and zero-point Energies -1739.633889 Eh
Sum of electronic and thermal Energies -1739.604342 Eh
Sum of electronic and thermal Enthalpies -1739.603398 Eh
Sum of electronic and thermal Free Energies -1739.700957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8191 12.5653 -4.3864 14.1545

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.6620 -89.0904 -232.4779 13.5285 46.8748 48.0480

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