GENERAL INFO

Title: /DCM/TS_DCM ch3seh-OTf-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33378
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -3403.82397845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8660 -1.7782 -11.1020 13.1741

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7086 -92.3393 -167.5078 -4.2803 -15.6632 8.7560

JOB |

Energies

Energy Value Units
SCF Done: -3403.82397845 Eh
Zero-point correction 0.070252 Eh
Thermal correction to Energy 0.083086 Eh
Thermal correction to Enthalpy 0.084030 Eh
Thermal correction to Gibbs Free Energy 0.027119 Eh
Sum of electronic and zero-point Energies -3403.753726 Eh
Sum of electronic and thermal Energies -3403.740893 Eh
Sum of electronic and thermal Enthalpies -3403.739949 Eh
Sum of electronic and thermal Free Energies -3403.796860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8660 -1.7782 -11.1020 13.1741

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7086 -92.3393 -167.5078 -4.2803 -15.6632 8.7560

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