GENERAL INFO

Title: /HFIPP A3
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5044
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: -6082.94476101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3667 1.5631 1.8400 4.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.5016 -275.8339 -274.3465 -5.9467 3.5027 1.5842

JOB |

Energies

Energy Value Units
SCF Done: -6082.94476101 Eh
Zero-point correction 0.283658 Eh
Thermal correction to Energy 0.329617 Eh
Thermal correction to Enthalpy 0.330561 Eh
Thermal correction to Gibbs Free Energy 0.202580 Eh
Sum of electronic and zero-point Energies -6082.661103 Eh
Sum of electronic and thermal Energies -6082.615144 Eh
Sum of electronic and thermal Enthalpies -6082.614200 Eh
Sum of electronic and thermal Free Energies -6082.742181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3667 1.5631 1.8400 4.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.5017 -275.8339 -274.3465 -5.9467 3.5027 1.5842

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