GENERAL INFO

Title: /HFIP_FES/HFIP hfip2_opt+freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/302091
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C6H4F12O2
Calculation type: Geometry optimization Minimum
Method(s): RMN15
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
Atomic radii SMD-Coulomb.
Solvent Generic
Eps= 16.700000
Eps(inf)= 1.625625

JOB |

Energies

Energy Value Units
SCF Done: -1578.33778431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2360 2.8009 -3.8377 7.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2745 -117.2168 -104.0890 -0.5797 11.7351 -3.9098

JOB |

Energies

Energy Value Units
SCF Done: -1578.33778431 Eh
Zero-point correction 0.127209 Eh
Thermal correction to Energy 0.147318 Eh
Thermal correction to Enthalpy 0.148263 Eh
Thermal correction to Gibbs Free Energy 0.074360 Eh
Sum of electronic and zero-point Energies -1578.210575 Eh
Sum of electronic and thermal Energies -1578.190466 Eh
Sum of electronic and thermal Enthalpies -1578.189522 Eh
Sum of electronic and thermal Free Energies -1578.263424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2360 2.8009 -3.8377 7.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2745 -117.2168 -104.0890 -0.5797 11.7351 -3.9098

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