GENERAL INFO

Title: 000086667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58717
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: -1063.43318943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1213 -0.1027 -0.4048 0.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6359 -109.5111 -112.1381 -0.5402 0.4267 -1.2684

JOB |

Energies

Energy Value Units
SCF Done: -1063.43306748 Eh
Zero-point correction 0.388224 Eh
Thermal correction to Energy 0.411951 Eh
Thermal correction to Enthalpy 0.412895 Eh
Thermal correction to Gibbs Free Energy 0.333600 Eh
Sum of electronic and zero-point Energies -1063.044843 Eh
Sum of electronic and thermal Energies -1063.021116 Eh
Sum of electronic and thermal Enthalpies -1063.020172 Eh
Sum of electronic and thermal Free Energies -1063.099467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1611 -0.1519 0.3756 0.4360

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6060 -110.1053 -111.5054 0.3248 0.7907 1.5586

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