GENERAL INFO

Title: /pOMePh_Bpin/pNMe2_PhI Cu_Phen_pOMePh_pNMe2PhI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42873
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C27H25CuIN3O
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: -1492.29686694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7834 6.8024 -0.3965 8.3253

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.0409 -118.4527 -195.1969 20.7160 56.5724 26.9695

JOB |

Energies

Energy Value Units
SCF Done: -1492.29686694 Eh
Zero-point correction 0.460396 Eh
Thermal correction to Energy 0.491914 Eh
Thermal correction to Enthalpy 0.492858 Eh
Thermal correction to Gibbs Free Energy 0.392785 Eh
Sum of electronic and zero-point Energies -1491.836471 Eh
Sum of electronic and thermal Energies -1491.804953 Eh
Sum of electronic and thermal Enthalpies -1491.804009 Eh
Sum of electronic and thermal Free Energies -1491.904082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7834 6.8024 -0.3966 8.3253

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.0409 -118.4525 -195.1971 20.7160 56.5723 26.9693

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