GENERAL INFO

Title: /pOMePh_Bpin/pNO2_PhI Cu_Phen_pOMePh_pNO2PhI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42865
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C25H19CuIN3O3
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: -1562.81998021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7686 12.2346 -7.8192 15.2828

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.9928 -84.3432 -268.4198 30.8849 37.7177 25.8204

JOB |

Energies

Energy Value Units
SCF Done: -1562.81998021 Eh
Zero-point correction 0.389187 Eh
Thermal correction to Energy 0.419072 Eh
Thermal correction to Enthalpy 0.420016 Eh
Thermal correction to Gibbs Free Energy 0.322039 Eh
Sum of electronic and zero-point Energies -1562.430793 Eh
Sum of electronic and thermal Energies -1562.400909 Eh
Sum of electronic and thermal Enthalpies -1562.399964 Eh
Sum of electronic and thermal Free Energies -1562.497941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7686 12.2346 -7.8192 15.2828

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.9928 -84.3432 -268.4197 30.8849 37.7177 25.8205

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