GENERAL INFO

Title: ch3cooh-hcooo-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35139
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H5O5
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: -493.633197552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1667 -2.5489 6.8078 7.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9391 -50.9750 -67.7459 -1.8178 -4.6394 -5.6743

JOB |

Energies

Energy Value Units
SCF Done: -493.633197552 Eh
Zero-point correction 0.085210 Eh
Thermal correction to Energy 0.094707 Eh
Thermal correction to Enthalpy 0.095652 Eh
Thermal correction to Gibbs Free Energy 0.048541 Eh
Sum of electronic and zero-point Energies -493.547988 Eh
Sum of electronic and thermal Energies -493.538490 Eh
Sum of electronic and thermal Enthalpies -493.537546 Eh
Sum of electronic and thermal Free Energies -493.584657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1667 -2.5489 6.8078 7.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9391 -50.9750 -67.7459 -1.8178 -4.6394 -5.6743

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