GENERAL INFO

Title: ch3cooh-cl-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35221
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4ClO2
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: -689.500350007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6426 -1.7969 -9.1491 10.8983

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2140 -52.7399 -83.9036 0.1438 -9.9124 7.2965

JOB |

Energies

Energy Value Units
SCF Done: -689.500350007 Eh
Zero-point correction 0.059100 Eh
Thermal correction to Energy 0.065836 Eh
Thermal correction to Enthalpy 0.066781 Eh
Thermal correction to Gibbs Free Energy 0.027120 Eh
Sum of electronic and zero-point Energies -689.441250 Eh
Sum of electronic and thermal Energies -689.434514 Eh
Sum of electronic and thermal Enthalpies -689.433569 Eh
Sum of electronic and thermal Free Energies -689.473230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6426 -1.7969 -9.1491 10.8983

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2140 -52.7399 -83.9036 0.1438 -9.9124 7.2965

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