GENERAL INFO

Title: /Water/TS_water ch3OTf-OTs-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32341
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C9H10F3O6S2
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: -1896.65744674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.7788 2.9400 -5.4789 15.1168

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.6779 -134.6692 -167.5547 26.5815 30.7196 1.3058

JOB |

Energies

Energy Value Units
SCF Done: -1896.65744674 Eh
Zero-point correction 0.195488 Eh
Thermal correction to Energy 0.216396 Eh
Thermal correction to Enthalpy 0.217340 Eh
Thermal correction to Gibbs Free Energy 0.142538 Eh
Sum of electronic and zero-point Energies -1896.461959 Eh
Sum of electronic and thermal Energies -1896.441051 Eh
Sum of electronic and thermal Enthalpies -1896.440107 Eh
Sum of electronic and thermal Free Energies -1896.514909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.7788 2.9400 -5.4789 15.1168

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.6779 -134.6692 -167.5547 26.5815 30.7196 1.3058

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