GENERAL INFO

Title: 000087427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 30 O 4 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: -1353.95316465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0264 0.0003 0.0264

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2166 -118.8179 -136.4290 0.0029 0.6022 -0.0136

JOB |

Energies

Energy Value Units
SCF Done: -1353.95314990 Eh
Zero-point correction 0.407191 Eh
Thermal correction to Energy 0.435846 Eh
Thermal correction to Enthalpy 0.436790 Eh
Thermal correction to Gibbs Free Energy 0.342345 Eh
Sum of electronic and zero-point Energies -1353.545959 Eh
Sum of electronic and thermal Energies -1353.517304 Eh
Sum of electronic and thermal Enthalpies -1353.516360 Eh
Sum of electronic and thermal Free Energies -1353.610805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0264 0.0003 0.0264

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2059 -118.8143 -136.4393 0.0003 -0.3839 0.0111

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