GENERAL INFO

Title: /Water/EG_LG_water cf3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32779
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CF3
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: -337.834290314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.3522 3.2872 -0.3482 16.6830

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5492 -29.0893 -26.7010 -11.1332 1.0845 0.0975

JOB |

Energies

Energy Value Units
SCF Done: -337.834290314 Eh
Zero-point correction 0.008757 Eh
Thermal correction to Energy 0.012552 Eh
Thermal correction to Enthalpy 0.013496 Eh
Thermal correction to Gibbs Free Energy -0.017514 Eh
Sum of electronic and zero-point Energies -337.825533 Eh
Sum of electronic and thermal Energies -337.821738 Eh
Sum of electronic and thermal Enthalpies -337.820794 Eh
Sum of electronic and thermal Free Energies -337.851805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.3522 3.2872 -0.3482 16.6830

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5492 -29.0893 -26.7010 -11.1332 1.0845 0.0975

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