GENERAL INFO

Title: ch3pcl3-hcoo-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66995
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4Cl3O3P
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: -2026.33720986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3821 2.3158 -2.9315 11.9795

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6072 -89.5039 -81.5455 12.9346 -14.3881 6.9365

JOB |

Energies

Energy Value Units
SCF Done: -2026.33720986 Eh
Zero-point correction 0.067332 Eh
Thermal correction to Energy 0.079795 Eh
Thermal correction to Enthalpy 0.080740 Eh
Thermal correction to Gibbs Free Energy 0.024578 Eh
Sum of electronic and zero-point Energies -2026.269878 Eh
Sum of electronic and thermal Energies -2026.257415 Eh
Sum of electronic and thermal Enthalpies -2026.256470 Eh
Sum of electronic and thermal Free Energies -2026.312631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3821 2.3158 -2.9315 11.9795

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6072 -89.5039 -81.5455 12.9346 -14.3881 6.9365

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