GENERAL INFO

Title: 000262855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H20Si2
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: -895.099776867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0768 0.0818 0.1123

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0184 -80.0392 -80.9483 0.0000 0.0000 -0.1592

JOB |

Energies

Energy Value Units
SCF Done: -895.099825003 Eh
Zero-point correction 0.257490 Eh
Thermal correction to Energy 0.273167 Eh
Thermal correction to Enthalpy 0.274111 Eh
Thermal correction to Gibbs Free Energy 0.216181 Eh
Sum of electronic and zero-point Energies -894.842335 Eh
Sum of electronic and thermal Energies -894.826658 Eh
Sum of electronic and thermal Enthalpies -894.825714 Eh
Sum of electronic and thermal Free Energies -894.883644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0734 -0.0851 0.1124

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0177 -80.0435 -80.9316 0.0000 0.0000 -0.2040

Report data Creative Commons License
This HTML file Creative Commons License