GENERAL INFO

Title: /side_reactions I5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103254
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C3H2F6O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -864.396921577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 2.9716 0.0015 2.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5097 -52.0169 -60.2899 0.0002 -3.6661 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -864.396921577 Eh
Zero-point correction 0.066183 Eh
Thermal correction to Energy 0.076244 Eh
Thermal correction to Enthalpy 0.077188 Eh
Thermal correction to Gibbs Free Energy 0.030215 Eh
Sum of electronic and zero-point Energies -864.330738 Eh
Sum of electronic and thermal Energies -864.320677 Eh
Sum of electronic and thermal Enthalpies -864.319733 Eh
Sum of electronic and thermal Free Energies -864.366707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 2.9716 0.0015 2.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5097 -52.0169 -60.2899 0.0002 -3.6661 0.0023

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