GENERAL INFO

Title: ch3cooch3-f-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35198
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -368.459628474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4625 -0.7587 -11.2676 14.1120

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2134 -51.7916 -74.5529 6.1406 -27.5772 4.4015

JOB |

Energies

Energy Value Units
SCF Done: -368.459628474 Eh
Zero-point correction 0.088076 Eh
Thermal correction to Energy 0.096004 Eh
Thermal correction to Enthalpy 0.096948 Eh
Thermal correction to Gibbs Free Energy 0.054692 Eh
Sum of electronic and zero-point Energies -368.371552 Eh
Sum of electronic and thermal Energies -368.363625 Eh
Sum of electronic and thermal Enthalpies -368.362681 Eh
Sum of electronic and thermal Free Energies -368.404937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4625 -0.7587 -11.2676 14.1120

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2134 -51.7916 -74.5529 6.1406 -27.5772 4.4015

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