GENERAL INFO

Title: /Water/TS_water ch3hcooo-f-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33429
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4FO3
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: -404.284761760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9926 -1.5264 -2.7877 6.7833

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4504 -45.8731 -37.3516 5.0431 -9.4598 0.7025

JOB |

Energies

Energy Value Units
SCF Done: -404.284761760 Eh
Zero-point correction 0.063807 Eh
Thermal correction to Energy 0.071036 Eh
Thermal correction to Enthalpy 0.071980 Eh
Thermal correction to Gibbs Free Energy 0.031460 Eh
Sum of electronic and zero-point Energies -404.220955 Eh
Sum of electronic and thermal Energies -404.213726 Eh
Sum of electronic and thermal Enthalpies -404.212781 Eh
Sum of electronic and thermal Free Energies -404.253302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9926 -1.5264 -2.7877 6.7833

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4504 -45.8731 -37.3516 5.0431 -9.4598 0.7025

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