GENERAL INFO

Title: 000037115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 28 O 4 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: -1893.62136854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1160 -0.0115 0.0375 0.1224

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5660 -141.3629 -143.4550 -0.4015 0.3583 -0.1921

JOB |

Energies

Energy Value Units
SCF Done: -1893.62146923 Eh
Zero-point correction 0.380940 Eh
Thermal correction to Energy 0.409499 Eh
Thermal correction to Enthalpy 0.410443 Eh
Thermal correction to Gibbs Free Energy 0.318748 Eh
Sum of electronic and zero-point Energies -1893.240529 Eh
Sum of electronic and thermal Energies -1893.211971 Eh
Sum of electronic and thermal Enthalpies -1893.211026 Eh
Sum of electronic and thermal Free Energies -1893.302721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1154 -0.0077 0.0399 0.1223

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5159 -141.3851 -143.4232 -0.3686 0.4530 -0.1993

Report data Creative Commons License
This HTML file Creative Commons License