GENERAL INFO

Title: /pCF3_Bpin/pNO2_PhI pCF3Ph-pNO2Ph
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43062
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C13H8F3NO2
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: -1004.86732812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3559 2.6863 0.1105 3.0111

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2301 -122.7867 -101.6788 22.1262 -4.9498 -2.5241

JOB |

Energies

Energy Value Units
SCF Done: -1004.86732812 Eh
Zero-point correction 0.189495 Eh
Thermal correction to Energy 0.204526 Eh
Thermal correction to Enthalpy 0.205471 Eh
Thermal correction to Gibbs Free Energy 0.144424 Eh
Sum of electronic and zero-point Energies -1004.677833 Eh
Sum of electronic and thermal Energies -1004.662802 Eh
Sum of electronic and thermal Enthalpies -1004.661857 Eh
Sum of electronic and thermal Free Energies -1004.722905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3559 2.6863 0.1105 3.0111

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2302 -122.7867 -101.6788 22.1262 -4.9498 -2.5241

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