GENERAL INFO

Title: 000074123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 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: -582.176481490 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
-32.5041 -31.7784 -31.7785 0.0002 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -582.176478679 Eh
Zero-point correction 0.046909 Eh
Thermal correction to Energy 0.052089 Eh
Thermal correction to Enthalpy 0.053033 Eh
Thermal correction to Gibbs Free Energy 0.019992 Eh
Sum of electronic and zero-point Energies -582.129570 Eh
Sum of electronic and thermal Energies -582.124389 Eh
Sum of electronic and thermal Enthalpies -582.123445 Eh
Sum of electronic and thermal Free Energies -582.156487 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
-32.5043 -31.7783 -31.7785 0.0001 0.0001 0.0001

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