GENERAL INFO

Title: /Water/TS_water ch3seh-OTf-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32344
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4F3O3SeS
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: -3403.83352508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2872 -1.9008 -11.2758 13.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3919 -92.8293 -169.9095 -4.8025 -15.0329 9.3092

JOB |

Energies

Energy Value Units
SCF Done: -3403.83352508 Eh
Zero-point correction 0.070152 Eh
Thermal correction to Energy 0.083023 Eh
Thermal correction to Enthalpy 0.083967 Eh
Thermal correction to Gibbs Free Energy 0.027216 Eh
Sum of electronic and zero-point Energies -3403.763373 Eh
Sum of electronic and thermal Energies -3403.750502 Eh
Sum of electronic and thermal Enthalpies -3403.749558 Eh
Sum of electronic and thermal Free Energies -3403.806309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2872 -1.9008 -11.2758 13.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3919 -92.8293 -169.9095 -4.8025 -15.0329 9.3092

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