GENERAL INFO

Title: ch3cooch3-f-ts_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35112
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H6FO2
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: -368.472834792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1572 -1.5147 -11.2191 12.8870

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9344 -49.7124 -77.5118 2.2610 -16.9142 4.8342

JOB |

Energies

Energy Value Units
SCF Done: -368.472834792 Eh
Zero-point correction 0.088006 Eh
Thermal correction to Energy 0.095913 Eh
Thermal correction to Enthalpy 0.096857 Eh
Thermal correction to Gibbs Free Energy 0.054455 Eh
Sum of electronic and zero-point Energies -368.384829 Eh
Sum of electronic and thermal Energies -368.376922 Eh
Sum of electronic and thermal Enthalpies -368.375977 Eh
Sum of electronic and thermal Free Energies -368.418380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1572 -1.5147 -11.2191 12.8870

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9344 -49.7124 -77.5118 2.2610 -16.9142 4.8342

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