GENERAL INFO

Title: /DCM/TS_DCM ch3OTf-OTs-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33381
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1896.64036609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5733 2.7822 -5.8645 14.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.4319 -136.5011 -166.9496 25.2444 25.0619 0.6213

JOB |

Energies

Energy Value Units
SCF Done: -1896.64036609 Eh
Zero-point correction 0.195734 Eh
Thermal correction to Energy 0.216652 Eh
Thermal correction to Enthalpy 0.217597 Eh
Thermal correction to Gibbs Free Energy 0.141796 Eh
Sum of electronic and zero-point Energies -1896.444632 Eh
Sum of electronic and thermal Energies -1896.423714 Eh
Sum of electronic and thermal Enthalpies -1896.422769 Eh
Sum of electronic and thermal Free Energies -1896.498570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5733 2.7822 -5.8645 14.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.4319 -136.5011 -166.9496 25.2444 25.0619 0.6213

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