GENERAL INFO

Title: /Ph_Bpin/pNO2_PhI Cu_Phen_Ph_pNO2PhI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43006
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C24H17CuIN3O2
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: -1448.29338434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3291 13.5309 -8.7170 16.2633

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.4480 -68.0501 -270.5651 23.2899 25.0840 39.3431

JOB |

Energies

Energy Value Units
SCF Done: -1448.29338434 Eh
Zero-point correction 0.356455 Eh
Thermal correction to Energy 0.383706 Eh
Thermal correction to Enthalpy 0.384650 Eh
Thermal correction to Gibbs Free Energy 0.292780 Eh
Sum of electronic and zero-point Energies -1447.936929 Eh
Sum of electronic and thermal Energies -1447.909679 Eh
Sum of electronic and thermal Enthalpies -1447.908735 Eh
Sum of electronic and thermal Free Energies -1448.000604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3291 13.5308 -8.7170 16.2633

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.4480 -68.0501 -270.5651 23.2899 25.0840 39.3431

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