GENERAL INFO

Title: 000139617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: F 6 Si 2
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: -1177.45426390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5829 -61.8569 -61.8542 -0.0015 0.0045 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1177.45425941 Eh
Zero-point correction 0.016571 Eh
Thermal correction to Energy 0.026841 Eh
Thermal correction to Enthalpy 0.027785 Eh
Thermal correction to Gibbs Free Energy -0.022505 Eh
Sum of electronic and zero-point Energies -1177.437688 Eh
Sum of electronic and thermal Energies -1177.427418 Eh
Sum of electronic and thermal Enthalpies -1177.426474 Eh
Sum of electronic and thermal Free Energies -1177.476764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5828 -61.8577 -61.8535 -0.0011 0.0048 -0.0008

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