GENERAL INFO

Title: /mmMePh_Bpin Cu_Phen_mmMePh_PhI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43097
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C26H22CuIN2
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: -1322.42778777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3316 10.9330 -3.0703 13.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1051 -90.2872 -208.2154 29.7824 57.7503 33.2156

JOB |

Energies

Energy Value Units
SCF Done: -1322.42778777 Eh
Zero-point correction 0.408718 Eh
Thermal correction to Energy 0.437266 Eh
Thermal correction to Enthalpy 0.438210 Eh
Thermal correction to Gibbs Free Energy 0.342619 Eh
Sum of electronic and zero-point Energies -1322.019069 Eh
Sum of electronic and thermal Energies -1321.990522 Eh
Sum of electronic and thermal Enthalpies -1321.989578 Eh
Sum of electronic and thermal Free Energies -1322.085169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3316 10.9330 -3.0703 13.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1051 -90.2873 -208.2155 29.7823 57.7502 33.2155

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