GENERAL INFO

Title: ch3pcl3-oTf-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66984
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H3Cl3F3O3PS
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: -2723.62550452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9630 -6.2891 -0.2240 12.6408

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5972 -125.3301 -112.2248 25.6891 -3.5427 -0.2937

JOB |

Energies

Energy Value Units
SCF Done: -2723.62550452 Eh
Zero-point correction 0.069624 Eh
Thermal correction to Energy 0.085821 Eh
Thermal correction to Enthalpy 0.086766 Eh
Thermal correction to Gibbs Free Energy 0.020934 Eh
Sum of electronic and zero-point Energies -2723.555880 Eh
Sum of electronic and thermal Energies -2723.539683 Eh
Sum of electronic and thermal Enthalpies -2723.538739 Eh
Sum of electronic and thermal Free Energies -2723.604570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9630 -6.2891 -0.2240 12.6408

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5972 -125.3301 -112.2248 25.6891 -3.5427 -0.2937

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