GENERAL INFO

Title: /Water/TS_water ch3hcooo-hcooo-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33432
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H5O6
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: -568.778758820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8028 -0.7408 3.9595 5.5396

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9918 -57.0818 -62.7121 -7.9154 1.6090 1.7227

JOB |

Energies

Energy Value Units
SCF Done: -568.778758820 Eh
Zero-point correction 0.088590 Eh
Thermal correction to Energy 0.099068 Eh
Thermal correction to Enthalpy 0.100012 Eh
Thermal correction to Gibbs Free Energy 0.049920 Eh
Sum of electronic and zero-point Energies -568.690169 Eh
Sum of electronic and thermal Energies -568.679691 Eh
Sum of electronic and thermal Enthalpies -568.678747 Eh
Sum of electronic and thermal Free Energies -568.728839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8028 -0.7408 3.9594 5.5396

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9918 -57.0818 -62.7121 -7.9154 1.6090 1.7227

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