GENERAL INFO

Title: /Redox HFIP
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C3H2F6O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -789.793320720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0274 0.4356 0.1586 0.4644

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9974 -55.4786 -48.1173 -0.1678 -0.0547 -1.7708

JOB |

Energies

Energy Value Units
SCF Done: -789.793320720 Eh
Zero-point correction 0.062320 Eh
Thermal correction to Energy 0.071337 Eh
Thermal correction to Enthalpy 0.072282 Eh
Thermal correction to Gibbs Free Energy 0.027530 Eh
Sum of electronic and zero-point Energies -789.731001 Eh
Sum of electronic and thermal Energies -789.721983 Eh
Sum of electronic and thermal Enthalpies -789.721039 Eh
Sum of electronic and thermal Free Energies -789.765791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0274 0.4356 0.1586 0.4644

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9974 -55.4786 -48.1173 -0.1678 -0.0547 -1.7708

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