GENERAL INFO

Title: /Water/adducts_water/add_ch3cl ch3cl-cf3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32713
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H3ClF3
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: -837.988169327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7427 0.9267 1.7164 7.0192

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4597 -47.1026 -47.3849 -0.1046 2.2556 -0.1453

JOB |

Energies

Energy Value Units
SCF Done: -837.988169327 Eh
Zero-point correction 0.047255 Eh
Thermal correction to Energy 0.056244 Eh
Thermal correction to Enthalpy 0.057188 Eh
Thermal correction to Gibbs Free Energy 0.008914 Eh
Sum of electronic and zero-point Energies -837.940914 Eh
Sum of electronic and thermal Energies -837.931925 Eh
Sum of electronic and thermal Enthalpies -837.930981 Eh
Sum of electronic and thermal Free Energies -837.979255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7427 0.9267 1.7164 7.0192

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4597 -47.1026 -47.3849 -0.1046 2.2556 -0.1453

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