GENERAL INFO

Title: /DCM/TS_DCM ch3hcooo-OTf-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33371
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H4F3O6S
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: -1266.03452791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6051 1.8167 6.4237 10.1194

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1095 -100.3097 -107.0973 7.4309 -24.7860 10.4346

JOB |

Energies

Energy Value Units
SCF Done: -1266.03452791 Eh
Zero-point correction 0.090132 Eh
Thermal correction to Energy 0.104601 Eh
Thermal correction to Enthalpy 0.105545 Eh
Thermal correction to Gibbs Free Energy 0.045544 Eh
Sum of electronic and zero-point Energies -1265.944396 Eh
Sum of electronic and thermal Energies -1265.929927 Eh
Sum of electronic and thermal Enthalpies -1265.928983 Eh
Sum of electronic and thermal Free Energies -1265.988984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6051 1.8167 6.4237 10.1194

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1095 -100.3097 -107.0973 7.4309 -24.7859 10.4346

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