GENERAL INFO

Title: /Water/TS_water ch3cf3-sch3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32256
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H6F3S
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: -815.857934686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0253 1.4617 0.1613 2.5029

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4354 -53.4241 -56.9496 6.0978 3.2566 -0.1455

JOB |

Energies

Energy Value Units
SCF Done: -815.857934686 Eh
Zero-point correction 0.084602 Eh
Thermal correction to Energy 0.094774 Eh
Thermal correction to Enthalpy 0.095718 Eh
Thermal correction to Gibbs Free Energy 0.045498 Eh
Sum of electronic and zero-point Energies -815.773332 Eh
Sum of electronic and thermal Energies -815.763161 Eh
Sum of electronic and thermal Enthalpies -815.762217 Eh
Sum of electronic and thermal Free Energies -815.812437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0253 1.4617 0.1613 2.5029

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4354 -53.4241 -56.9496 6.0978 3.2566 -0.1455

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