GENERAL INFO

Title: /pF_Bpin/pNO2_PhI pFPh_pNO2Ph
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43032
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C12H8FNO2
Calculation type: Geometry optimization TS
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: -767.061838813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4716 4.3926 0.0232 5.0402

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3690 -85.2880 -82.5994 11.3482 -4.8212 -2.9697

JOB |

Energies

Energy Value Units
SCF Done: -767.061838813 Eh
Zero-point correction 0.176521 Eh
Thermal correction to Energy 0.188746 Eh
Thermal correction to Enthalpy 0.189690 Eh
Thermal correction to Gibbs Free Energy 0.136547 Eh
Sum of electronic and zero-point Energies -766.885318 Eh
Sum of electronic and thermal Energies -766.873093 Eh
Sum of electronic and thermal Enthalpies -766.872149 Eh
Sum of electronic and thermal Free Energies -766.925292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4716 4.3926 0.0232 5.0402

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3690 -85.2879 -82.5994 11.3482 -4.8212 -2.9697

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