GENERAL INFO

Title: /DCM/TS_DCM ch3c6h5-OTf-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33382
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H8F3O3S
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: -1233.29387335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0571 1.8325 1.5981 12.2998

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5841 -103.3865 -102.7005 6.9474 10.7400 -3.6254

JOB |

Energies

Energy Value Units
SCF Done: -1233.29387335 Eh
Zero-point correction 0.151478 Eh
Thermal correction to Energy 0.166858 Eh
Thermal correction to Enthalpy 0.167802 Eh
Thermal correction to Gibbs Free Energy 0.104548 Eh
Sum of electronic and zero-point Energies -1233.142396 Eh
Sum of electronic and thermal Energies -1233.127015 Eh
Sum of electronic and thermal Enthalpies -1233.126071 Eh
Sum of electronic and thermal Free Energies -1233.189325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0571 1.8325 1.5981 12.2998

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5841 -103.3865 -102.7005 6.9474 10.7400 -3.6254

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