GENERAL INFO

Title: ch3cooch3-nhcho-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35118
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H8NO3
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: -437.919783280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7103 -5.2058 -4.7794 12.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8882 -55.1066 -56.1102 10.5911 7.7384 -6.5066

JOB |

Energies

Energy Value Units
SCF Done: -437.919783280 Eh
Zero-point correction 0.121403 Eh
Thermal correction to Energy 0.131780 Eh
Thermal correction to Enthalpy 0.132725 Eh
Thermal correction to Gibbs Free Energy 0.082995 Eh
Sum of electronic and zero-point Energies -437.798380 Eh
Sum of electronic and thermal Energies -437.788003 Eh
Sum of electronic and thermal Enthalpies -437.787059 Eh
Sum of electronic and thermal Free Energies -437.836789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7103 -5.2058 -4.7794 12.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8882 -55.1066 -56.1102 10.5911 7.7384 -6.5066

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