GENERAL INFO

Title: 000139347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 6 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: -871.465326583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0006 0.0000 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8995 -44.8974 -44.5733 0.0012 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -871.465327596 Eh
Zero-point correction 0.046936 Eh
Thermal correction to Energy 0.053607 Eh
Thermal correction to Enthalpy 0.054551 Eh
Thermal correction to Gibbs Free Energy 0.017583 Eh
Sum of electronic and zero-point Energies -871.418391 Eh
Sum of electronic and thermal Energies -871.411720 Eh
Sum of electronic and thermal Enthalpies -871.410776 Eh
Sum of electronic and thermal Free Energies -871.447744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0004 0.0000 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8970 -44.9001 -44.5733 -0.0001 0.0000 0.0000

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