GENERAL INFO

Title: 000139771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: F 8 Si 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1666.37954857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.2850 -0.0001 0.2850

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1323 -89.2223 -88.7116 -0.0002 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1666.37954857 Eh
Zero-point correction 0.022677 Eh
Thermal correction to Energy 0.036737 Eh
Thermal correction to Enthalpy 0.037681 Eh
Thermal correction to Gibbs Free Energy -0.021440 Eh
Sum of electronic and zero-point Energies -1666.356872 Eh
Sum of electronic and thermal Energies -1666.342812 Eh
Sum of electronic and thermal Enthalpies -1666.341868 Eh
Sum of electronic and thermal Free Energies -1666.400989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.2850 0.0002 0.2850

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1323 -89.2275 -88.7117 0.0000 0.0002 -0.0002

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