GENERAL INFO

Title: /pOMePh_Bpin/pNO2_PhI Cu_Phen_pOMePhpNO2Ph_I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42864
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: -1562.93504350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7405 -24.4658 -1.1603 24.6462

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8420 -273.0339 -198.4812 30.3443 -19.1885 -12.9298

JOB |

Energies

Energy Value Units
SCF Done: -1562.93504350 Eh
Zero-point correction 0.392369 Eh
Thermal correction to Energy 0.421639 Eh
Thermal correction to Enthalpy 0.422583 Eh
Thermal correction to Gibbs Free Energy 0.327598 Eh
Sum of electronic and zero-point Energies -1562.542674 Eh
Sum of electronic and thermal Energies -1562.513404 Eh
Sum of electronic and thermal Enthalpies -1562.512460 Eh
Sum of electronic and thermal Free Energies -1562.607445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7405 -24.4658 -1.1603 24.6462

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8420 -273.0339 -198.4812 30.3443 -19.1885 -12.9298

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