GENERAL INFO

Title: 000139934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 4 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: -580.945258894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2575 -30.8196 -30.4797 0.2466 0.2074 -0.9784

JOB |

Energies

Energy Value Units
SCF Done: -580.945254024 Eh
Zero-point correction 0.029871 Eh
Thermal correction to Energy 0.034431 Eh
Thermal correction to Enthalpy 0.035375 Eh
Thermal correction to Gibbs Free Energy 0.004106 Eh
Sum of electronic and zero-point Energies -580.915383 Eh
Sum of electronic and thermal Energies -580.910823 Eh
Sum of electronic and thermal Enthalpies -580.909879 Eh
Sum of electronic and thermal Free Energies -580.941148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2349 -29.6566 -31.6653 0.0001 -0.1633 0.0000

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