GENERAL INFO

Title: /pF_Bpin/pNO2_PhI Cu_Phen_pFPh_pNO2PhI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43035
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C24H16CuFIN3O2
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: -1547.53025738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3339 15.3928 -9.8545 19.0394

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.2565 -84.8666 -280.3596 22.4303 40.2499 53.8934

JOB |

Energies

Energy Value Units
SCF Done: -1547.53025738 Eh
Zero-point correction 0.348314 Eh
Thermal correction to Energy 0.376251 Eh
Thermal correction to Enthalpy 0.377196 Eh
Thermal correction to Gibbs Free Energy 0.284312 Eh
Sum of electronic and zero-point Energies -1547.181943 Eh
Sum of electronic and thermal Energies -1547.154006 Eh
Sum of electronic and thermal Enthalpies -1547.153062 Eh
Sum of electronic and thermal Free Energies -1547.245946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3340 15.3928 -9.8545 19.0394

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.2565 -84.8667 -280.3596 22.4303 40.2500 53.8934

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