GENERAL INFO

Title: ch3nch3-OTf-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35192
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6F3NO3S
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: 0 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: -1058.11090906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2344 5.3080 -5.0691 12.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0356 -75.5597 -76.0702 14.1679 -8.9827 8.7966

JOB |

Energies

Energy Value Units
SCF Done: -1058.11090906 Eh
Zero-point correction 0.102243 Eh
Thermal correction to Energy 0.114667 Eh
Thermal correction to Enthalpy 0.115611 Eh
Thermal correction to Gibbs Free Energy 0.062199 Eh
Sum of electronic and zero-point Energies -1058.008666 Eh
Sum of electronic and thermal Energies -1057.996242 Eh
Sum of electronic and thermal Enthalpies -1057.995298 Eh
Sum of electronic and thermal Free Energies -1058.048710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2344 5.3080 -5.0690 12.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0356 -75.5597 -76.0702 14.1679 -8.9827 8.7966

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