GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3cf3 ch3cf3-och3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32962
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H6F3O
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: -492.932311028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6549 -0.1198 0.0388 11.6555

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8225 -46.3964 -46.3898 0.5869 -0.0650 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -492.932311028 Eh
Zero-point correction 0.088728 Eh
Thermal correction to Energy 0.098355 Eh
Thermal correction to Enthalpy 0.099299 Eh
Thermal correction to Gibbs Free Energy 0.051384 Eh
Sum of electronic and zero-point Energies -492.843583 Eh
Sum of electronic and thermal Energies -492.833956 Eh
Sum of electronic and thermal Enthalpies -492.833012 Eh
Sum of electronic and thermal Free Energies -492.880927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6549 -0.1198 0.0388 11.6556

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8225 -46.3964 -46.3898 0.5869 -0.0650 0.0013

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