GENERAL INFO

Title: /Redox HFIP+_s2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C3H2F6O
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

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: -789.471822916 Eh

Spin

S^2

S**2 before annihilation = 0.7535

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5563 0.4662 1.3065 3.8173

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9482 -47.5403 -41.5674 2.4246 1.4755 0.4834

JOB |

Energies

Energy Value Units
SCF Done: -789.471822916 Eh
Zero-point correction 0.060358 Eh
Thermal correction to Energy 0.069992 Eh
Thermal correction to Enthalpy 0.070936 Eh
Thermal correction to Gibbs Free Energy 0.023761 Eh
Sum of electronic and zero-point Energies -789.411465 Eh
Sum of electronic and thermal Energies -789.401831 Eh
Sum of electronic and thermal Enthalpies -789.400887 Eh
Sum of electronic and thermal Free Energies -789.448062 Eh

Spin

S^2

S**2 before annihilation = 0.7535

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5563 0.4662 1.3065 3.8173

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9482 -47.5403 -41.5674 2.4246 1.4755 0.4834

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