GENERAL INFO

Title: /HFIP_FES/HFIP hfip_opt+freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/302093
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C3H2F6O
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: -789.162131178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3208 -2.3245 -3.7360 4.4118

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5478 -49.8106 -52.5982 1.0806 0.5262 5.5870

JOB |

Energies

Energy Value Units
SCF Done: -789.162131178 Eh
Zero-point correction 0.063033 Eh
Thermal correction to Energy 0.072322 Eh
Thermal correction to Enthalpy 0.073266 Eh
Thermal correction to Gibbs Free Energy 0.027776 Eh
Sum of electronic and zero-point Energies -789.099099 Eh
Sum of electronic and thermal Energies -789.089810 Eh
Sum of electronic and thermal Enthalpies -789.088865 Eh
Sum of electronic and thermal Free Energies -789.134355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3208 -2.3245 -3.7360 4.4118

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5478 -49.8106 -52.5982 1.0806 0.5262 5.5870

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