GENERAL INFO

Title: /Redox HFIP_s2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C3HF6O
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: 0 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: -789.112187462 Eh

Spin

S^2

S**2 before annihilation = 0.7530

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 0.4054 -1.6230 1.6729

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9557 -52.9159 -52.1580 -0.1872 0.5167 -1.9075

JOB |

Energies

Energy Value Units
SCF Done: -789.112187462 Eh
Zero-point correction 0.050288 Eh
Thermal correction to Energy 0.059012 Eh
Thermal correction to Enthalpy 0.059956 Eh
Thermal correction to Gibbs Free Energy 0.014610 Eh
Sum of electronic and zero-point Energies -789.061900 Eh
Sum of electronic and thermal Energies -789.053176 Eh
Sum of electronic and thermal Enthalpies -789.052231 Eh
Sum of electronic and thermal Free Energies -789.097577 Eh

Spin

S^2

S**2 before annihilation = 0.7530

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 0.4054 -1.6230 1.6729

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9557 -52.9159 -52.1580 -0.1872 0.5167 -1.9075

Report data Creative Commons License
This HTML file Creative Commons License