GENERAL INFO

Title: /common Cu_phen_I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43374
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C12H8CuIN2
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: -780.548111902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.9684 -9.6793 -1.1397 17.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-345.5919 -76.9629 -118.3833 86.9777 12.1115 -1.3053

JOB |

Energies

Energy Value Units
SCF Done: -780.548111902 Eh
Zero-point correction 0.173632 Eh
Thermal correction to Energy 0.187035 Eh
Thermal correction to Enthalpy 0.187979 Eh
Thermal correction to Gibbs Free Energy 0.130160 Eh
Sum of electronic and zero-point Energies -780.374480 Eh
Sum of electronic and thermal Energies -780.361077 Eh
Sum of electronic and thermal Enthalpies -780.360133 Eh
Sum of electronic and thermal Free Energies -780.417952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.9684 -9.6793 -1.1397 17.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-345.5921 -76.9629 -118.3833 86.9776 12.1115 -1.3053

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