GENERAL INFO

Title: ch3cooh-cooch3-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35136
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H7O4
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: -457.820983546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3657 2.7150 0.1217 11.6861

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7126 -59.4268 -67.5598 8.1149 24.6781 -3.0518

JOB |

Energies

Energy Value Units
SCF Done: -457.820983546 Eh
Zero-point correction 0.109982 Eh
Thermal correction to Energy 0.119823 Eh
Thermal correction to Enthalpy 0.120768 Eh
Thermal correction to Gibbs Free Energy 0.073166 Eh
Sum of electronic and zero-point Energies -457.711001 Eh
Sum of electronic and thermal Energies -457.701160 Eh
Sum of electronic and thermal Enthalpies -457.700216 Eh
Sum of electronic and thermal Free Energies -457.747818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3657 2.7150 0.1217 11.6861

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7126 -59.4268 -67.5598 8.1149 24.6781 -3.0517

Report data Creative Commons License
This HTML file Creative Commons License