GENERAL INFO

Title: /pNO2Ph_Bpin/pNO2_PhI Cu_Phen_pNO2Ph_pNO2PhI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42895
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: -1652.80834380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7398 20.6813 -11.0461 24.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.0372 -101.8967 -303.5696 8.3708 58.6508 92.6726

JOB |

Energies

Energy Value Units
SCF Done: -1652.80834380 Eh
Zero-point correction 0.359375 Eh
Thermal correction to Energy 0.388956 Eh
Thermal correction to Enthalpy 0.389900 Eh
Thermal correction to Gibbs Free Energy 0.292918 Eh
Sum of electronic and zero-point Energies -1652.448969 Eh
Sum of electronic and thermal Energies -1652.419388 Eh
Sum of electronic and thermal Enthalpies -1652.418444 Eh
Sum of electronic and thermal Free Energies -1652.515426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7398 20.6813 -11.0461 24.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.0372 -101.8968 -303.5696 8.3707 58.6508 92.6725

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