GENERAL INFO

Title: 000024556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: F 4 Si 1
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: -688.529463494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 0.0006 0.0019 0.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1097 -35.1061 -35.1107 0.0007 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -688.529463718 Eh
Zero-point correction 0.010605 Eh
Thermal correction to Energy 0.016093 Eh
Thermal correction to Enthalpy 0.017038 Eh
Thermal correction to Gibbs Free Energy -0.018772 Eh
Sum of electronic and zero-point Energies -688.518858 Eh
Sum of electronic and thermal Energies -688.513370 Eh
Sum of electronic and thermal Enthalpies -688.512426 Eh
Sum of electronic and thermal Free Energies -688.548235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 0.0021 -0.0012 0.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1106 -35.1097 -35.1060 0.0001 0.0000 0.0004

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