GENERAL INFO

Title: /DCM/TS_DCM ch3cf3-cl-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33478
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -837.976950999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1565 -0.0011 0.0541 0.1655

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1385 -47.0689 -47.0763 0.0194 0.3148 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -837.976950999 Eh
Zero-point correction 0.046829 Eh
Thermal correction to Energy 0.054905 Eh
Thermal correction to Enthalpy 0.055849 Eh
Thermal correction to Gibbs Free Energy 0.010284 Eh
Sum of electronic and zero-point Energies -837.930122 Eh
Sum of electronic and thermal Energies -837.922046 Eh
Sum of electronic and thermal Enthalpies -837.921102 Eh
Sum of electronic and thermal Free Energies -837.966667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1565 -0.0011 0.0541 0.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1385 -47.0689 -47.0763 0.0194 0.3148 0.0019

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