GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3f ch3f-c6h5_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33188
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H8F
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: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -371.546669921

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1303 -2.6718 1.5286 7.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3468 -56.5838 -57.6440 -9.6975 7.3563 1.1827

JOB |

Energies

Energy Value Units
SCF Done: -371.546669921
Zero-point correction 0.126706 Eh
Thermal correction to Energy 0.135653 Eh
Thermal correction to Enthalpy 0.136597 Eh
Thermal correction to Gibbs Free Energy 0.090731 Eh
Sum of electronic and zero-point Energies -371.419964 Eh
Sum of electronic and thermal Energies -371.411017 Eh
Sum of electronic and thermal Enthalpies -371.410073 Eh
Sum of electronic and thermal Free Energies -371.455939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1303 -2.6718 1.5286 7.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3468 -56.5838 -57.6440 -9.6975 7.3563 1.1827

Report data Creative Commons License
This HTML file Creative Commons License