GENERAL INFO

Title: /Ph_Bpin/PhI Cu_phen_F_PhBpin
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43024
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C20H17BCuFN2O2
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: -1354.63299855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1970 -8.5496 -0.7949 15.7445

Quadrupole moment

XX YY ZZ XY XZ YZ
-361.7488 -118.9166 -163.6954 68.8569 25.6270 2.5880

JOB |

Energies

Energy Value Units
SCF Done: -1354.63299855 Eh
Zero-point correction 0.336784 Eh
Thermal correction to Energy 0.359865 Eh
Thermal correction to Enthalpy 0.360809 Eh
Thermal correction to Gibbs Free Energy 0.281772 Eh
Sum of electronic and zero-point Energies -1354.296215 Eh
Sum of electronic and thermal Energies -1354.273134 Eh
Sum of electronic and thermal Enthalpies -1354.272190 Eh
Sum of electronic and thermal Free Energies -1354.351226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1970 -8.5496 -0.7949 15.7445

Quadrupole moment

XX YY ZZ XY XZ YZ
-361.7487 -118.9166 -163.6954 68.8570 25.6270 2.5880

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