GENERAL INFO

Title: /pCF3_Bpin/pNMe2_PhI pCF3Ph-pNMe2Ph
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43070
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C15H14F3N
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: -934.340047874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8944 -6.6897 0.2591 7.7450

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1847 -157.5031 -110.0885 16.4685 -4.8238 -2.1225

JOB |

Energies

Energy Value Units
SCF Done: -934.340047874 Eh
Zero-point correction 0.260062 Eh
Thermal correction to Energy 0.277029 Eh
Thermal correction to Enthalpy 0.277973 Eh
Thermal correction to Gibbs Free Energy 0.212799 Eh
Sum of electronic and zero-point Energies -934.079986 Eh
Sum of electronic and thermal Energies -934.063019 Eh
Sum of electronic and thermal Enthalpies -934.062075 Eh
Sum of electronic and thermal Free Energies -934.127249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8944 -6.6897 0.2591 7.7450

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1847 -157.5031 -110.0885 16.4685 -4.8238 -2.1225

Report data Creative Commons License
This HTML file Creative Commons License