GENERAL INFO

Title: ch3cooh-f-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35225
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4FO2
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: -329.125564351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0282 0.0475 -4.1858 8.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1606 -40.1798 -77.1502 -2.3477 1.3409 19.2602

JOB |

Energies

Energy Value Units
SCF Done: -329.125564351 Eh
Zero-point correction 0.060234 Eh
Thermal correction to Energy 0.066667 Eh
Thermal correction to Enthalpy 0.067611 Eh
Thermal correction to Gibbs Free Energy 0.029718 Eh
Sum of electronic and zero-point Energies -329.065330 Eh
Sum of electronic and thermal Energies -329.058898 Eh
Sum of electronic and thermal Enthalpies -329.057954 Eh
Sum of electronic and thermal Free Energies -329.095846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0282 0.0475 -4.1858 8.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1606 -40.1798 -77.1502 -2.3477 1.3409 19.2602

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