GENERAL INFO

Title: /Ph_Bpin/PhI Cu_phen_Ph_PhI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43022
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C24H18CuIN2
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: -1243.78756640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4371 11.3725 -3.0283 13.4142

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0193 -76.1709 -195.1809 28.5329 58.9488 35.9176

JOB |

Energies

Energy Value Units
SCF Done: -1243.78756640 Eh
Zero-point correction 0.353705 Eh
Thermal correction to Energy 0.378533 Eh
Thermal correction to Enthalpy 0.379478 Eh
Thermal correction to Gibbs Free Energy 0.293150 Eh
Sum of electronic and zero-point Energies -1243.433861 Eh
Sum of electronic and thermal Energies -1243.409033 Eh
Sum of electronic and thermal Enthalpies -1243.408089 Eh
Sum of electronic and thermal Free Energies -1243.494416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4371 11.3725 -3.0283 13.4142

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0193 -76.1709 -195.1811 28.5329 58.9488 35.9175

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