GENERAL INFO

Title: ch3cooch3-co-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67094
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H6O3
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: -381.687128081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3358 -2.2500 0.1897 4.8886

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8188 -49.0709 -39.5249 -11.3391 -0.1342 0.9050

JOB |

Energies

Energy Value Units
SCF Done: -381.687128081 Eh
Zero-point correction 0.091161 Eh
Thermal correction to Energy 0.100762 Eh
Thermal correction to Enthalpy 0.101707 Eh
Thermal correction to Gibbs Free Energy 0.053866 Eh
Sum of electronic and zero-point Energies -381.595967 Eh
Sum of electronic and thermal Energies -381.586366 Eh
Sum of electronic and thermal Enthalpies -381.585422 Eh
Sum of electronic and thermal Free Energies -381.633262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3358 -2.2501 0.1897 4.8886

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8188 -49.0709 -39.5249 -11.3391 -0.1342 0.9050

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