GENERAL INFO

Title: /pNMe2_Bpin/pNO2_PhI Cu_Phen_pNMe2Ph_pNO2PhI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42930
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: -1582.26956022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2967 9.6940 -9.4976 13.6330

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.5297 -99.5064 -292.2255 28.9651 10.6603 11.1296

JOB |

Energies

Energy Value Units
SCF Done: -1582.26956022 Eh
Zero-point correction 0.430068 Eh
Thermal correction to Energy 0.461472 Eh
Thermal correction to Enthalpy 0.462416 Eh
Thermal correction to Gibbs Free Energy 0.361221 Eh
Sum of electronic and zero-point Energies -1581.839492 Eh
Sum of electronic and thermal Energies -1581.808088 Eh
Sum of electronic and thermal Enthalpies -1581.807144 Eh
Sum of electronic and thermal Free Energies -1581.908339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2967 9.6940 -9.4976 13.6330

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.5297 -99.5064 -292.2255 28.9651 10.6603 11.1297

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