GENERAL INFO

Title: /HFIP_FES/HFIP hfip3_opt+freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/302089
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C9H6F18O3
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: -2367.51409698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5747 1.5237 0.2887 1.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6890 -179.1562 -165.8663 -9.2174 -15.4233 -1.0998

JOB |

Energies

Energy Value Units
SCF Done: -2367.51409698 Eh
Zero-point correction 0.190716 Eh
Thermal correction to Energy 0.221698 Eh
Thermal correction to Enthalpy 0.222643 Eh
Thermal correction to Gibbs Free Energy 0.123213 Eh
Sum of electronic and zero-point Energies -2367.323381 Eh
Sum of electronic and thermal Energies -2367.292399 Eh
Sum of electronic and thermal Enthalpies -2367.291454 Eh
Sum of electronic and thermal Free Energies -2367.390884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5747 1.5237 0.2887 1.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6891 -179.1562 -165.8663 -9.2174 -15.4233 -1.0998

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