GENERAL INFO

Title: ch3cooch3-oTf-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35216
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H6F3O5S
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: -1230.22648814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5496 2.6001 -4.3915 11.7192

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0457 -92.3853 -114.3835 14.0435 26.7154 -2.6015

JOB |

Energies

Energy Value Units
SCF Done: -1230.22648814 Eh
Zero-point correction 0.114747 Eh
Thermal correction to Energy 0.129565 Eh
Thermal correction to Enthalpy 0.130509 Eh
Thermal correction to Gibbs Free Energy 0.069746 Eh
Sum of electronic and zero-point Energies -1230.111741 Eh
Sum of electronic and thermal Energies -1230.096923 Eh
Sum of electronic and thermal Enthalpies -1230.095979 Eh
Sum of electronic and thermal Free Energies -1230.156742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5496 2.6001 -4.3915 11.7192

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0457 -92.3853 -114.3835 14.0435 26.7153 -2.6015

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