GENERAL INFO

Title: /C6F5_Bpin/Bpin_real Cu_phen_F_C6F5-Bpin
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43180
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C24H20BCuF6N2O2
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: -2008.06325986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5418 -8.3513 -2.1526 12.1383

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.9807 -187.1626 -210.2089 69.7289 33.4863 -0.4227

JOB |

Energies

Energy Value Units
SCF Done: -2008.06325986 Eh
Zero-point correction 0.407396 Eh
Thermal correction to Energy 0.440266 Eh
Thermal correction to Enthalpy 0.441211 Eh
Thermal correction to Gibbs Free Energy 0.342403 Eh
Sum of electronic and zero-point Energies -2007.655863 Eh
Sum of electronic and thermal Energies -2007.622993 Eh
Sum of electronic and thermal Enthalpies -2007.622049 Eh
Sum of electronic and thermal Free Energies -2007.720857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5418 -8.3513 -2.1526 12.1383

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.9807 -187.1627 -210.2089 69.7288 33.4863 -0.4227

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