GENERAL INFO

Title: ch3cooch3-cl-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35196
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H6ClO2
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: -728.832717049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6226 -1.9874 -9.7338 11.9396

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3592 -60.4950 -90.1700 -3.5313 -11.7319 6.3682

JOB |

Energies

Energy Value Units
SCF Done: -728.832717049 Eh
Zero-point correction 0.086848 Eh
Thermal correction to Energy 0.095216 Eh
Thermal correction to Enthalpy 0.096160 Eh
Thermal correction to Gibbs Free Energy 0.050858 Eh
Sum of electronic and zero-point Energies -728.745869 Eh
Sum of electronic and thermal Energies -728.737501 Eh
Sum of electronic and thermal Enthalpies -728.736557 Eh
Sum of electronic and thermal Free Energies -728.781859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6226 -1.9874 -9.7338 11.9396

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3592 -60.4950 -90.1700 -3.5313 -11.7319 6.3682

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