GENERAL INFO

Title: 000087477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 28 O 4 Si 1
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: -1063.42417676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1080 -0.0064 0.1392 0.1763

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0873 -109.6518 -109.7243 0.4096 -0.3989 -0.1223

JOB |

Energies

Energy Value Units
SCF Done: -1063.42419686 Eh
Zero-point correction 0.387202 Eh
Thermal correction to Energy 0.412079 Eh
Thermal correction to Enthalpy 0.413024 Eh
Thermal correction to Gibbs Free Energy 0.330742 Eh
Sum of electronic and zero-point Energies -1063.036994 Eh
Sum of electronic and thermal Energies -1063.012117 Eh
Sum of electronic and thermal Enthalpies -1063.011173 Eh
Sum of electronic and thermal Free Energies -1063.093454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1473 -0.0900 -0.0345 0.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6596 -109.6281 -109.1574 -0.3642 -0.8687 0.2605

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