GENERAL INFO

Title: /DCM/TS_DCM ch3cf3-Ts-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33354
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C9H10F3O3S
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: -1272.68090953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1263 -1.3591 -3.7749 7.3231

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2913 -106.4941 -127.1678 -3.7377 13.7448 4.1932

JOB |

Energies

Energy Value Units
SCF Done: -1272.68090953 Eh
Zero-point correction 0.178330 Eh
Thermal correction to Energy 0.195903 Eh
Thermal correction to Enthalpy 0.196847 Eh
Thermal correction to Gibbs Free Energy 0.126875 Eh
Sum of electronic and zero-point Energies -1272.502579 Eh
Sum of electronic and thermal Energies -1272.485006 Eh
Sum of electronic and thermal Enthalpies -1272.484062 Eh
Sum of electronic and thermal Free Energies -1272.554035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1263 -1.3591 -3.7749 7.3231

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2913 -106.4941 -127.1678 -3.7377 13.7448 4.1932

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