GENERAL INFO

Title: 000139070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 8 Si 3
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: -872.684798258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0070 0.0000 0.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3883 -47.3204 -46.8278 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -872.684798258 Eh
Zero-point correction 0.063559 Eh
Thermal correction to Energy 0.071303 Eh
Thermal correction to Enthalpy 0.072247 Eh
Thermal correction to Gibbs Free Energy 0.031709 Eh
Sum of electronic and zero-point Energies -872.621239 Eh
Sum of electronic and thermal Energies -872.613496 Eh
Sum of electronic and thermal Enthalpies -872.612551 Eh
Sum of electronic and thermal Free Energies -872.653089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0070 0.0000 0.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3883 -47.3202 -46.8278 0.0000 0.0000 0.0000

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