GENERAL INFO

Title: 000123331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 2 F 2 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: -490.099133511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.7891 0.0004 2.7891

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9841 -22.3762 -23.0320 -0.0002 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -490.099133511 Eh
Zero-point correction 0.021283 Eh
Thermal correction to Energy 0.025134 Eh
Thermal correction to Enthalpy 0.026079 Eh
Thermal correction to Gibbs Free Energy -0.004898 Eh
Sum of electronic and zero-point Energies -490.077851 Eh
Sum of electronic and thermal Energies -490.073999 Eh
Sum of electronic and thermal Enthalpies -490.073055 Eh
Sum of electronic and thermal Free Energies -490.104031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.7890 0.0004 2.7890

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9841 -23.4257 -23.0320 0.0000 0.0000 0.0000

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