GENERAL INFO

Title: /Water/TS_water ch3cf3-cl-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32251
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H3ClF3
Calculation type: Geometry optimization TS
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: -837.977447675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1273 0.0148 0.0801 0.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3679 -47.0480 -47.0560 0.0787 0.4362 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -837.977447675 Eh
Zero-point correction 0.046864 Eh
Thermal correction to Energy 0.054889 Eh
Thermal correction to Enthalpy 0.055833 Eh
Thermal correction to Gibbs Free Energy 0.011015 Eh
Sum of electronic and zero-point Energies -837.930583 Eh
Sum of electronic and thermal Energies -837.922559 Eh
Sum of electronic and thermal Enthalpies -837.921614 Eh
Sum of electronic and thermal Free Energies -837.966433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1273 0.0148 0.0801 0.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3679 -47.0480 -47.0560 0.0787 0.4362 0.0016

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