GENERAL INFO

Title: /pOMePh_Bpin/PhI Cu_Phen_pOMePh
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42883
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C19H15CuN2O
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: -1115.22083881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9402 -10.1619 0.6246 12.3216

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9127 -129.6985 -144.7496 91.5204 -4.2121 0.4790

JOB |

Energies

Energy Value Units
SCF Done: -1115.22083881 Eh
Zero-point correction 0.295598 Eh
Thermal correction to Energy 0.315015 Eh
Thermal correction to Enthalpy 0.315959 Eh
Thermal correction to Gibbs Free Energy 0.244578 Eh
Sum of electronic and zero-point Energies -1114.925241 Eh
Sum of electronic and thermal Energies -1114.905824 Eh
Sum of electronic and thermal Enthalpies -1114.904879 Eh
Sum of electronic and thermal Free Energies -1114.976261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9402 -10.1619 0.6246 12.3216

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9126 -129.6985 -144.7496 91.5202 -4.2121 0.4790

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