GENERAL INFO

Title: 000026965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 O 1 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: -1084.47637409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7660 0.4179 -0.2024 0.8957

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8472 -96.6430 -103.4940 -1.5382 -0.6666 -3.7404

JOB |

Energies

Energy Value Units
SCF Done: -1084.47626388 Eh
Zero-point correction 0.277861 Eh
Thermal correction to Energy 0.296972 Eh
Thermal correction to Enthalpy 0.297916 Eh
Thermal correction to Gibbs Free Energy 0.228871 Eh
Sum of electronic and zero-point Energies -1084.198403 Eh
Sum of electronic and thermal Energies -1084.179292 Eh
Sum of electronic and thermal Enthalpies -1084.178348 Eh
Sum of electronic and thermal Free Energies -1084.247393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7484 0.4889 0.0660 0.8963

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2962 -95.1681 -105.2596 -1.2923 -0.0980 0.1328

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