GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3cf3 ch3cf3-cn_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32957
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H3F3N
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: -470.677705079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2363 0.0523 -0.3515 12.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8349 -45.7631 -46.8667 0.0416 -1.7408 -2.3946

JOB |

Energies

Energy Value Units
SCF Done: -470.677705079 Eh
Zero-point correction 0.057437 Eh
Thermal correction to Energy 0.066204 Eh
Thermal correction to Enthalpy 0.067148 Eh
Thermal correction to Gibbs Free Energy 0.021251 Eh
Sum of electronic and zero-point Energies -470.620268 Eh
Sum of electronic and thermal Energies -470.611501 Eh
Sum of electronic and thermal Enthalpies -470.610557 Eh
Sum of electronic and thermal Free Energies -470.656454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2363 0.0523 -0.3515 12.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8349 -45.7631 -46.8667 0.0416 -1.7408 -2.3946

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