GENERAL INFO

Title: /side_reactions I6
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103252
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C3F6O
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: -787.991102106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.4573 0.0003 0.4573

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2105 -55.6374 -50.7566 0.0007 0.1104 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -787.991102106 Eh
Zero-point correction 0.038871 Eh
Thermal correction to Energy 0.047592 Eh
Thermal correction to Enthalpy 0.048537 Eh
Thermal correction to Gibbs Free Energy 0.003858 Eh
Sum of electronic and zero-point Energies -787.952231 Eh
Sum of electronic and thermal Energies -787.943510 Eh
Sum of electronic and thermal Enthalpies -787.942565 Eh
Sum of electronic and thermal Free Energies -787.987244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.4573 0.0003 0.4573

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2105 -55.6374 -50.7566 0.0007 0.1104 -0.0002

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