GENERAL INFO

Title: /pNO2Ph_Bpin/pNMe2_PhI/large_basis_sets Cu_Phen_pNO2Ph_pNMe2PhI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42907
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C26H22CuIN4O2
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: -1867.05542275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5237 15.1624 -5.1761 16.6479

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.0578 -158.4409 -284.1948 -4.2811 65.6666 103.8424

JOB |

Energies

Energy Value Units
SCF Done: -1867.05542275 Eh
Zero-point correction 0.426056 Eh
Thermal correction to Energy 0.457713 Eh
Thermal correction to Enthalpy 0.458657 Eh
Thermal correction to Gibbs Free Energy 0.356702 Eh
Sum of electronic and zero-point Energies -1866.629366 Eh
Sum of electronic and thermal Energies -1866.597710 Eh
Sum of electronic and thermal Enthalpies -1866.596765 Eh
Sum of electronic and thermal Free Energies -1866.698721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5237 15.1624 -5.1761 16.6479

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.0578 -158.4410 -284.1948 -4.2811 65.6666 103.8424

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