GENERAL INFO

Title: /Ph_Bpin/pNO2_PhI Cu_Phen_pNO2PhPh_I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43005
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C24H17CuIN3O2
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: -1448.40544025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6746 -22.7303 0.9125 23.4456

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1217 -279.6726 -180.9173 5.5037 -24.8947 2.7736

JOB |

Energies

Energy Value Units
SCF Done: -1448.40544025 Eh
Zero-point correction 0.359349 Eh
Thermal correction to Energy 0.386193 Eh
Thermal correction to Enthalpy 0.387137 Eh
Thermal correction to Gibbs Free Energy 0.296163 Eh
Sum of electronic and zero-point Energies -1448.046091 Eh
Sum of electronic and thermal Energies -1448.019248 Eh
Sum of electronic and thermal Enthalpies -1448.018304 Eh
Sum of electronic and thermal Free Energies -1448.109277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6746 -22.7303 0.9125 23.4456

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1216 -279.6728 -180.9174 5.5037 -24.8947 2.7735

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