GENERAL INFO

Title: /pMe_Bpin/pNO2_PhI Cu_Phen_pMePh_pNO2PhI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42977
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C25H19CuIN3O2
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: -1487.61568722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9057 13.2493 -9.3764 16.6947

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.1845 -83.5888 -277.8633 27.4415 30.0373 38.8905

JOB |

Energies

Energy Value Units
SCF Done: -1487.61568722 Eh
Zero-point correction 0.383970 Eh
Thermal correction to Energy 0.413038 Eh
Thermal correction to Enthalpy 0.413982 Eh
Thermal correction to Gibbs Free Energy 0.317397 Eh
Sum of electronic and zero-point Energies -1487.231717 Eh
Sum of electronic and thermal Energies -1487.202649 Eh
Sum of electronic and thermal Enthalpies -1487.201705 Eh
Sum of electronic and thermal Free Energies -1487.298290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9056 13.2492 -9.3764 16.6947

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.1845 -83.5890 -277.8636 27.4413 30.0370 38.8902

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