GENERAL INFO

Title: ch3cooch3-hcooo-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35113
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H7O5
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -532.966286667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6846 -2.7972 6.5827 7.1851

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6417 -56.7756 -74.2672 -2.0685 -2.8343 -4.8533

JOB |

Energies

Energy Value Units
SCF Done: -532.966286667 Eh
Zero-point correction 0.112780 Eh
Thermal correction to Energy 0.123940 Eh
Thermal correction to Enthalpy 0.124885 Eh
Thermal correction to Gibbs Free Energy 0.072623 Eh
Sum of electronic and zero-point Energies -532.853507 Eh
Sum of electronic and thermal Energies -532.842346 Eh
Sum of electronic and thermal Enthalpies -532.841402 Eh
Sum of electronic and thermal Free Energies -532.893663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6846 -2.7972 6.5827 7.1851

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6417 -56.7756 -74.2672 -2.0684 -2.8343 -4.8533

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