GENERAL INFO

Title: /HFIPP HFIPP
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5041
Program: Gaussian 16 ES64L-G16RevA.03
Author: Lledó, Agustí
Formula: C9H3F18O3P
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: -2708.32362056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1839 2.3517 -0.9166 2.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4324 -173.9093 -171.3279 0.3342 -0.9466 -3.3098

JOB |

Energies

Energy Value Units
SCF Done: -2708.32362056 Eh
Zero-point correction 0.162586 Eh
Thermal correction to Energy 0.190842 Eh
Thermal correction to Enthalpy 0.191786 Eh
Thermal correction to Gibbs Free Energy 0.102356 Eh
Sum of electronic and zero-point Energies -2708.161035 Eh
Sum of electronic and thermal Energies -2708.132778 Eh
Sum of electronic and thermal Enthalpies -2708.131834 Eh
Sum of electronic and thermal Free Energies -2708.221265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1839 2.3517 -0.9166 2.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4324 -173.9093 -171.3279 0.3342 -0.9466 -3.3098

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