GENERAL INFO

Title: /HFIPP A4
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5042
Program: Gaussian 16 ES64L-G16RevA.03
Author: Lledó, Agustí
Formula: C17H9Co2F18O7P
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

JOB |

Energies

Energy Value Units
SCF Done: -6082.94434623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5528 -0.3760 0.5353 4.5996

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.6300 -277.1517 -274.4342 3.2929 4.6312 1.7033

JOB |

Energies

Energy Value Units
SCF Done: -6082.94434623 Eh
Zero-point correction 0.286285 Eh
Thermal correction to Energy 0.331219 Eh
Thermal correction to Enthalpy 0.332163 Eh
Thermal correction to Gibbs Free Energy 0.206762 Eh
Sum of electronic and zero-point Energies -6082.658061 Eh
Sum of electronic and thermal Energies -6082.613127 Eh
Sum of electronic and thermal Enthalpies -6082.612183 Eh
Sum of electronic and thermal Free Energies -6082.737584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5528 -0.3760 0.5353 4.5996

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.6299 -277.1515 -274.4340 3.2928 4.6311 1.7032

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