GENERAL INFO

Title: 000137128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 30 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: -1053.26163536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0001 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6377 -108.6861 -107.8334 -0.0019 -0.2892 -0.1631

JOB |

Energies

Energy Value Units
SCF Done: -1053.26157579 Eh
Zero-point correction 0.390361 Eh
Thermal correction to Energy 0.413377 Eh
Thermal correction to Enthalpy 0.414321 Eh
Thermal correction to Gibbs Free Energy 0.337967 Eh
Sum of electronic and zero-point Energies -1052.871214 Eh
Sum of electronic and thermal Energies -1052.848199 Eh
Sum of electronic and thermal Enthalpies -1052.847255 Eh
Sum of electronic and thermal Free Energies -1052.923609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0001 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6510 -108.7147 -107.7912 0.0299 0.2553 -0.0858

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