GENERAL INFO

Title: /DCM/TS_DCM ch3oh-OTf-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33386
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4F3O4S
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: -1077.47508764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8409 1.8285 -9.6608 12.5760

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6985 -79.4534 -127.7453 3.9578 -16.4961 20.9701

JOB |

Energies

Energy Value Units
SCF Done: -1077.47508764 Eh
Zero-point correction 0.074634 Eh
Thermal correction to Energy 0.087036 Eh
Thermal correction to Enthalpy 0.087980 Eh
Thermal correction to Gibbs Free Energy 0.033963 Eh
Sum of electronic and zero-point Energies -1077.400454 Eh
Sum of electronic and thermal Energies -1077.388052 Eh
Sum of electronic and thermal Enthalpies -1077.387108 Eh
Sum of electronic and thermal Free Energies -1077.441125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8409 1.8285 -9.6608 12.5760

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6985 -79.4534 -127.7453 3.9578 -16.4961 20.9701

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