GENERAL INFO

Title: /NLE HFIP2_
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C6H3F12O2
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: -1 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: -1579.11764305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6844 3.1668 -10.8320 11.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1822 -115.7257 -149.7495 1.0486 -11.3726 6.9553

JOB |

Energies

Energy Value Units
SCF Done: -1579.11764305 Eh
Zero-point correction 0.111416 Eh
Thermal correction to Energy 0.130586 Eh
Thermal correction to Enthalpy 0.131530 Eh
Thermal correction to Gibbs Free Energy 0.060420 Eh
Sum of electronic and zero-point Energies -1579.006227 Eh
Sum of electronic and thermal Energies -1578.987057 Eh
Sum of electronic and thermal Enthalpies -1578.986113 Eh
Sum of electronic and thermal Free Energies -1579.057223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6844 3.1668 -10.8320 11.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1822 -115.7257 -149.7495 1.0486 -11.3726 6.9553

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