GENERAL INFO

Title: /Water/TS_water ch3ooh-oTf-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32337
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4F3O5S
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: -1152.66881814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5866 -3.7796 4.2794 5.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8073 -92.8987 -80.6910 -24.0302 -10.2616 -8.1502

JOB |

Energies

Energy Value Units
SCF Done: -1152.66881814 Eh
Zero-point correction 0.079628 Eh
Thermal correction to Energy 0.092884 Eh
Thermal correction to Enthalpy 0.093828 Eh
Thermal correction to Gibbs Free Energy 0.037449 Eh
Sum of electronic and zero-point Energies -1152.589191 Eh
Sum of electronic and thermal Energies -1152.575935 Eh
Sum of electronic and thermal Enthalpies -1152.574990 Eh
Sum of electronic and thermal Free Energies -1152.631370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5866 -3.7796 4.2794 5.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8073 -92.8987 -80.6910 -24.0302 -10.2616 -8.1502

Report data Creative Commons License
This HTML file Creative Commons License