GENERAL INFO

Title: 000143175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 28 O 2 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: -1164.37703854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0059 -2.6564 -0.1286 2.6595

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5576 -113.2920 -110.7859 0.0207 -0.8174 -0.1696

JOB |

Energies

Energy Value Units
SCF Done: -1164.37704058 Eh
Zero-point correction 0.367902 Eh
Thermal correction to Energy 0.393289 Eh
Thermal correction to Enthalpy 0.394233 Eh
Thermal correction to Gibbs Free Energy 0.308397 Eh
Sum of electronic and zero-point Energies -1164.009139 Eh
Sum of electronic and thermal Energies -1163.983751 Eh
Sum of electronic and thermal Enthalpies -1163.982807 Eh
Sum of electronic and thermal Free Energies -1164.068644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0046 -2.6568 0.1186 2.6595

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5585 -113.5733 -110.7830 -0.0256 -0.8265 0.1597

Report data Creative Commons License
This HTML file Creative Commons License