GENERAL INFO

Title: /Water/TS_water ch3f-sch3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32267
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6FS
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: -578.033269289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6930 1.3202 0.0207 1.4912

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8996 -35.3398 -38.3157 -5.1837 -0.2960 -0.0213

JOB |

Energies

Energy Value Units
SCF Done: -578.033269289 Eh
Zero-point correction 0.075071 Eh
Thermal correction to Energy 0.081916 Eh
Thermal correction to Enthalpy 0.082861 Eh
Thermal correction to Gibbs Free Energy 0.043504 Eh
Sum of electronic and zero-point Energies -577.958198 Eh
Sum of electronic and thermal Energies -577.951353 Eh
Sum of electronic and thermal Enthalpies -577.950409 Eh
Sum of electronic and thermal Free Energies -577.989766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6930 1.3202 0.0207 1.4912

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8996 -35.3398 -38.3157 -5.1837 -0.2960 -0.0213

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