GENERAL INFO

Title: 000116618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -1061.00412235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0129 -0.1571 -2.8903 3.5257

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4884 -109.1161 -109.2183 4.6722 -6.6797 3.1485

JOB |

Energies

Energy Value Units
SCF Done: -1061.00412166 Eh
Zero-point correction 0.340386 Eh
Thermal correction to Energy 0.364310 Eh
Thermal correction to Enthalpy 0.365254 Eh
Thermal correction to Gibbs Free Energy 0.286023 Eh
Sum of electronic and zero-point Energies -1060.663736 Eh
Sum of electronic and thermal Energies -1060.639812 Eh
Sum of electronic and thermal Enthalpies -1060.638867 Eh
Sum of electronic and thermal Free Energies -1060.718098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0808 -1.0689 -2.6381 3.5259

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8501 -113.3588 -106.3915 5.5551 4.4532 -3.1559

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