GENERAL INFO

Title: /side_reactions ²R4a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103244
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C3HF6O
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

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: -788.567431155 Eh

Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8486 2.4322 0.2283 3.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2186 -48.7642 -53.2483 -4.4653 -0.0109 0.1716

JOB |

Energies

Energy Value Units
SCF Done: -788.567431155 Eh
Zero-point correction 0.048773 Eh
Thermal correction to Energy 0.058181 Eh
Thermal correction to Enthalpy 0.059125 Eh
Thermal correction to Gibbs Free Energy 0.011660 Eh
Sum of electronic and zero-point Energies -788.518658 Eh
Sum of electronic and thermal Energies -788.509250 Eh
Sum of electronic and thermal Enthalpies -788.508306 Eh
Sum of electronic and thermal Free Energies -788.555771 Eh

Spin

S^2

S**2 before annihilation = 0.7531

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8486 2.4322 0.2283 3.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2186 -48.7642 -53.2483 -4.4653 -0.0109 0.1716

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