GENERAL INFO

Title: /HFIPP A1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5046
Program: Gaussian 16 ES64L-G16RevA.03
Author: Lledó, Agustí
Formula: C16H5Co2F18O8P
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -6117.70693980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8922 -0.6635 1.1725 1.6159

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.4984 -275.1519 -271.7836 1.1706 -5.7016 1.6730

JOB |

Energies

Energy Value Units
SCF Done: -6117.70693980 Eh
Zero-point correction 0.237508 Eh
Thermal correction to Energy 0.282925 Eh
Thermal correction to Enthalpy 0.283869 Eh
Thermal correction to Gibbs Free Energy 0.156213 Eh
Sum of electronic and zero-point Energies -6117.469432 Eh
Sum of electronic and thermal Energies -6117.424015 Eh
Sum of electronic and thermal Enthalpies -6117.423070 Eh
Sum of electronic and thermal Free Energies -6117.550726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8922 -0.6635 1.1725 1.6159

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.4985 -275.1519 -271.7836 1.1706 -5.7016 1.6730

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