GENERAL INFO

Title: /pNO2Ph_Bpin/pNMe2_PhI/large_basis_sets Cu_Phen_pNO2PhpNMe2Ph_I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42906
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: -1867.15363676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7111 -2.6869 1.5006 4.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4378 -266.5667 -217.8619 -24.0561 2.4981 45.2495

JOB |

Energies

Energy Value Units
SCF Done: -1867.15363676 Eh
Zero-point correction 0.428857 Eh
Thermal correction to Energy 0.460167 Eh
Thermal correction to Enthalpy 0.461112 Eh
Thermal correction to Gibbs Free Energy 0.361831 Eh
Sum of electronic and zero-point Energies -1866.724780 Eh
Sum of electronic and thermal Energies -1866.693469 Eh
Sum of electronic and thermal Enthalpies -1866.692525 Eh
Sum of electronic and thermal Free Energies -1866.791806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7111 -2.6869 1.5006 4.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4378 -266.5668 -217.8619 -24.0561 2.4981 45.2495

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