GENERAL INFO

Title: /side_reactions I3a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103233
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C3HF6O
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: 1 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: -788.340774976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0546 5.4703 -0.0174 5.8435

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7683 -38.3673 -48.8207 -4.7650 -0.0108 -0.0117

JOB |

Energies

Energy Value Units
SCF Done: -788.340774976 Eh
Zero-point correction 0.050847 Eh
Thermal correction to Energy 0.059701 Eh
Thermal correction to Enthalpy 0.060646 Eh
Thermal correction to Gibbs Free Energy 0.016137 Eh
Sum of electronic and zero-point Energies -788.289928 Eh
Sum of electronic and thermal Energies -788.281074 Eh
Sum of electronic and thermal Enthalpies -788.280129 Eh
Sum of electronic and thermal Free Energies -788.324638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0546 5.4703 -0.0174 5.8435

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7683 -38.3673 -48.8207 -4.7650 -0.0108 -0.0117

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