GENERAL INFO

Title: /Water/TS_water ch3oTf-oTf-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32340
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H3F6O6S2
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: -1963.34540119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6805 3.3774 -8.8607 12.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7755 -127.2398 -154.6432 26.1401 16.7144 -5.2537

JOB |

Energies

Energy Value Units
SCF Done: -1963.34540119 Eh
Zero-point correction 0.091628 Eh
Thermal correction to Energy 0.109823 Eh
Thermal correction to Enthalpy 0.110767 Eh
Thermal correction to Gibbs Free Energy 0.040921 Eh
Sum of electronic and zero-point Energies -1963.253773 Eh
Sum of electronic and thermal Energies -1963.235579 Eh
Sum of electronic and thermal Enthalpies -1963.234634 Eh
Sum of electronic and thermal Free Energies -1963.304480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6805 3.3774 -8.8608 12.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7754 -127.2398 -154.6432 26.1401 16.7144 -5.2537

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