GENERAL INFO

Title: /Water/TS_water ch3nhcho-och3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33458
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H8NO2
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: -324.495953884

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4540 2.0603 -8.8293 9.1824

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6871 -54.2871 -54.9756 13.2246 7.5325 -4.9295

JOB |

Energies

Energy Value Units
SCF Done: -324.495953884
Zero-point correction 0.111628 Eh
Thermal correction to Energy 0.120204 Eh
Thermal correction to Enthalpy 0.121149 Eh
Thermal correction to Gibbs Free Energy 0.077608 Eh
Sum of electronic and zero-point Energies -324.384326 Eh
Sum of electronic and thermal Energies -324.375750 Eh
Sum of electronic and thermal Enthalpies -324.374805 Eh
Sum of electronic and thermal Free Energies -324.418346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4540 2.0603 -8.8293 9.1824

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6871 -54.2871 -54.9756 13.2246 7.5325 -4.9295

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