GENERAL INFO

Title: /DCM/TS_DCM ch3hcooo-och3-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33402
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H7O4
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: -419.514178351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2748 -0.3497 0.7348 6.3273

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6883 -54.7511 -49.1785 3.8206 11.8868 -1.7587

JOB |

Energies

Energy Value Units
SCF Done: -419.514178351 Eh
Zero-point correction 0.101953 Eh
Thermal correction to Energy 0.111214 Eh
Thermal correction to Enthalpy 0.112158 Eh
Thermal correction to Gibbs Free Energy 0.066310 Eh
Sum of electronic and zero-point Energies -419.412225 Eh
Sum of electronic and thermal Energies -419.402965 Eh
Sum of electronic and thermal Enthalpies -419.402020 Eh
Sum of electronic and thermal Free Energies -419.447868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2748 -0.3497 0.7348 6.3273

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6883 -54.7511 -49.1785 3.8206 11.8868 -1.7587

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