GENERAL INFO

Title: /pCF3_Bpin/pNO2_PhI Cu_Phen_pCF3Ph_pNO2PhI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43065
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C25H16CuF3IN3O2
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: -1785.33702957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7315 17.0102 -8.9337 19.4067

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.8257 -95.2598 -291.4940 23.5833 28.7541 59.0240

JOB |

Energies

Energy Value Units
SCF Done: -1785.33702957 Eh
Zero-point correction 0.361118 Eh
Thermal correction to Energy 0.391925 Eh
Thermal correction to Enthalpy 0.392869 Eh
Thermal correction to Gibbs Free Energy 0.292956 Eh
Sum of electronic and zero-point Energies -1784.975911 Eh
Sum of electronic and thermal Energies -1784.945105 Eh
Sum of electronic and thermal Enthalpies -1784.944160 Eh
Sum of electronic and thermal Free Energies -1785.044073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7315 17.0102 -8.9337 19.4067

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.8256 -95.2598 -291.4939 23.5834 28.7541 59.0241

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