GENERAL INFO

Title: /pNO2Ph_Bpin/pNO2_PhI Cu_Phen_pNO2PhpNO2Ph_I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42894
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C24H16CuIN4O4
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: -1652.91092977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5495 -17.6197 0.0929 17.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.4797 -305.9732 -202.5992 -18.0580 -13.6451 10.2990

JOB |

Energies

Energy Value Units
SCF Done: -1652.91092977 Eh
Zero-point correction 0.362106 Eh
Thermal correction to Energy 0.391346 Eh
Thermal correction to Enthalpy 0.392290 Eh
Thermal correction to Gibbs Free Energy 0.296385 Eh
Sum of electronic and zero-point Energies -1652.548824 Eh
Sum of electronic and thermal Energies -1652.519584 Eh
Sum of electronic and thermal Enthalpies -1652.518640 Eh
Sum of electronic and thermal Free Energies -1652.614545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5495 -17.6197 0.0929 17.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.4800 -305.9731 -202.5992 -18.0581 -13.6451 10.2990

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