GENERAL INFO

Title: 000138695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 22 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: -896.293399977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0006 0.0000 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5294 -82.5726 -82.8108 -0.0772 0.2482 0.0716

JOB |

Energies

Energy Value Units
SCF Done: -896.293336055 Eh
Zero-point correction 0.274824 Eh
Thermal correction to Energy 0.293622 Eh
Thermal correction to Enthalpy 0.294566 Eh
Thermal correction to Gibbs Free Energy 0.226878 Eh
Sum of electronic and zero-point Energies -896.018512 Eh
Sum of electronic and thermal Energies -895.999714 Eh
Sum of electronic and thermal Enthalpies -895.998770 Eh
Sum of electronic and thermal Free Energies -896.066459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0003 0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5280 -82.8296 -82.5552 0.2608 0.0117 -0.0214

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