GENERAL INFO

Title: /DCM/TS_DCM ch3OTf-ph2-ts_6311+Gd_ch2cl2-1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33391
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H5F3O3PS
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: -1344.20170696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0839 1.5406 2.2295 4.1055

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6605 -98.7459 -88.6762 -26.6164 -14.3965 -10.3351

JOB |

Energies

Energy Value Units
SCF Done: -1344.20170696 Eh
Zero-point correction 0.078454 Eh
Thermal correction to Energy 0.091803 Eh
Thermal correction to Enthalpy 0.092747 Eh
Thermal correction to Gibbs Free Energy 0.036162 Eh
Sum of electronic and zero-point Energies -1344.123252 Eh
Sum of electronic and thermal Energies -1344.109904 Eh
Sum of electronic and thermal Enthalpies -1344.108960 Eh
Sum of electronic and thermal Free Energies -1344.165545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0839 1.5406 2.2295 4.1055

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6605 -98.7459 -88.6762 -26.6164 -14.3965 -10.3351

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