GENERAL INFO

Title: ch3cooch3-nh2-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35116
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: -324.500929632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3954 2.7258 0.9434 6.1180

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0004 -40.5026 -55.7274 1.5791 -10.5107 -3.4060

JOB |

Energies

Energy Value Units
SCF Done: -324.500929632 Eh
Zero-point correction 0.108915 Eh
Thermal correction to Energy 0.118148 Eh
Thermal correction to Enthalpy 0.119092 Eh
Thermal correction to Gibbs Free Energy 0.074370 Eh
Sum of electronic and zero-point Energies -324.392015 Eh
Sum of electronic and thermal Energies -324.382782 Eh
Sum of electronic and thermal Enthalpies -324.381838 Eh
Sum of electronic and thermal Free Energies -324.426560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3954 2.7258 0.9434 6.1180

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0004 -40.5026 -55.7274 1.5791 -10.5107 -3.4060

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