GENERAL INFO

Title: /Water/adducts_water/add_ch3cf3 ch3cf3_cf3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32578
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H3F6
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -715.524251581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8006 -0.2136 2.3590 10.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6207 -56.2335 -56.5271 -2.4451 -4.7529 -0.2026

JOB |

Energies

Energy Value Units
SCF Done: -715.524251581 Eh
Zero-point correction 0.060914 Eh
Thermal correction to Energy 0.071874 Eh
Thermal correction to Enthalpy 0.072819 Eh
Thermal correction to Gibbs Free Energy 0.018741 Eh
Sum of electronic and zero-point Energies -715.463338 Eh
Sum of electronic and thermal Energies -715.452377 Eh
Sum of electronic and thermal Enthalpies -715.451433 Eh
Sum of electronic and thermal Free Energies -715.505510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8006 -0.2136 2.3590 10.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6207 -56.2335 -56.5271 -2.4451 -4.7529 -0.2026

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