GENERAL INFO

Title: 000137192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 32 Si 4
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: -1633.21202872 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
-135.1901 -135.1901 -135.9677 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1633.21204550 Eh
Zero-point correction 0.404906 Eh
Thermal correction to Energy 0.432623 Eh
Thermal correction to Enthalpy 0.433567 Eh
Thermal correction to Gibbs Free Energy 0.350103 Eh
Sum of electronic and zero-point Energies -1632.807140 Eh
Sum of electronic and thermal Energies -1632.779423 Eh
Sum of electronic and thermal Enthalpies -1632.778479 Eh
Sum of electronic and thermal Free Energies -1632.861943 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
-135.1886 -135.1886 -135.9711 0.0000 0.0000 0.0000

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