GENERAL INFO

Title: /Water/TS_water ch3hcooo-oh-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33424
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H5O4
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: -380.230858782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3649 -1.4257 5.3644 7.7196

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6275 -44.4724 -38.3890 -0.3827 1.9950 -4.2080

JOB |

Energies

Energy Value Units
SCF Done: -380.230858782 Eh
Zero-point correction 0.074216 Eh
Thermal correction to Energy 0.082139 Eh
Thermal correction to Enthalpy 0.083083 Eh
Thermal correction to Gibbs Free Energy 0.041430 Eh
Sum of electronic and zero-point Energies -380.156643 Eh
Sum of electronic and thermal Energies -380.148720 Eh
Sum of electronic and thermal Enthalpies -380.147776 Eh
Sum of electronic and thermal Free Energies -380.189429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3649 -1.4257 5.3644 7.7196

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6275 -44.4724 -38.3890 -0.3827 1.9950 -4.2080

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