GENERAL INFO

Title: /pNO2Ph_Bpin/PhI Cu_Phen_F_pNO2PhBpin
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42914
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C20H16BCuFN3O4
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: -1559.14460185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1970 -2.8790 -2.5238 10.8921

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.2760 -164.3424 -184.0949 23.5160 36.7412 17.9983

JOB |

Energies

Energy Value Units
SCF Done: -1559.14460185 Eh
Zero-point correction 0.339342 Eh
Thermal correction to Energy 0.365027 Eh
Thermal correction to Enthalpy 0.365972 Eh
Thermal correction to Gibbs Free Energy 0.280284 Eh
Sum of electronic and zero-point Energies -1558.805260 Eh
Sum of electronic and thermal Energies -1558.779574 Eh
Sum of electronic and thermal Enthalpies -1558.778630 Eh
Sum of electronic and thermal Free Energies -1558.864318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1970 -2.8790 -2.5238 10.8921

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.2759 -164.3424 -184.0949 23.5160 36.7413 17.9983

Report data Creative Commons License
This HTML file Creative Commons License