GENERAL INFO

Title: /Water/TS_water ch3hcooo-nch33-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33428
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C5H13NO3
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: 0 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: -478.791128557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0401 -2.6524 2.5754 10.6991

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3720 -60.1213 -56.5941 -2.0725 8.7213 -3.5025

JOB |

Energies

Energy Value Units
SCF Done: -478.791128557 Eh
Zero-point correction 0.186480 Eh
Thermal correction to Energy 0.198195 Eh
Thermal correction to Enthalpy 0.199139 Eh
Thermal correction to Gibbs Free Energy 0.148201 Eh
Sum of electronic and zero-point Energies -478.604648 Eh
Sum of electronic and thermal Energies -478.592934 Eh
Sum of electronic and thermal Enthalpies -478.591990 Eh
Sum of electronic and thermal Free Energies -478.642928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0401 -2.6524 2.5754 10.6991

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3720 -60.1213 -56.5941 -2.0725 8.7213 -3.5025

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