GENERAL INFO

Title: /pNMe2_Bpin/pNMe2_PhI Cu_Phen_pNMe2PhpNMe2Ph_I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42936
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C28H28CuIN4
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: -1511.85359474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7650 -17.1161 1.0583 17.5572

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6300 -232.3994 -221.7974 38.9646 -18.0159 24.3113

JOB |

Energies

Energy Value Units
SCF Done: -1511.85359474 Eh
Zero-point correction 0.503580 Eh
Thermal correction to Energy 0.536576 Eh
Thermal correction to Enthalpy 0.537521 Eh
Thermal correction to Gibbs Free Energy 0.432956 Eh
Sum of electronic and zero-point Energies -1511.350015 Eh
Sum of electronic and thermal Energies -1511.317018 Eh
Sum of electronic and thermal Enthalpies -1511.316074 Eh
Sum of electronic and thermal Free Energies -1511.420639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7650 -17.1161 1.0583 17.5572

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6299 -232.3994 -221.7974 38.9646 -18.0160 24.3113

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