GENERAL INFO

Title: ch3cooh-cn-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35135
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H4NO2
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: -322.099478395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8480 -1.9990 -2.8119 6.7898

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1442 -38.6867 -55.3702 -5.6237 12.1486 -1.1161

JOB |

Energies

Energy Value Units
SCF Done: -322.099478395 Eh
Zero-point correction 0.065541 Eh
Thermal correction to Energy 0.073287 Eh
Thermal correction to Enthalpy 0.074232 Eh
Thermal correction to Gibbs Free Energy 0.032523 Eh
Sum of electronic and zero-point Energies -322.033938 Eh
Sum of electronic and thermal Energies -322.026191 Eh
Sum of electronic and thermal Enthalpies -322.025247 Eh
Sum of electronic and thermal Free Energies -322.066956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8480 -1.9990 -2.8120 6.7898

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1442 -38.6867 -55.3702 -5.6237 12.1486 -1.1162

Report data Creative Commons License
This HTML file Creative Commons License