GENERAL INFO

Title: /C6F5_Bpin/pNO2_PhI pNO2Ph-C6F5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43116
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C12H4F5NO2
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: -1163.95204780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3830 -3.1026 -0.8791 4.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3656 -135.8138 -112.2327 -21.5823 -7.0402 -18.4407

JOB |

Energies

Energy Value Units
SCF Done: -1163.95204780 Eh
Zero-point correction 0.143497 Eh
Thermal correction to Energy 0.159463 Eh
Thermal correction to Enthalpy 0.160408 Eh
Thermal correction to Gibbs Free Energy 0.098999 Eh
Sum of electronic and zero-point Energies -1163.808551 Eh
Sum of electronic and thermal Energies -1163.792584 Eh
Sum of electronic and thermal Enthalpies -1163.791640 Eh
Sum of electronic and thermal Free Energies -1163.853049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3830 -3.1026 -0.8791 4.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3656 -135.8138 -112.2327 -21.5823 -7.0402 -18.4407

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