GENERAL INFO

Title: 000159046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 30 O 6 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: -1504.23049545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0156 0.3113 -0.0082 0.3118

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6137 -115.7556 -154.3024 -0.0103 18.3881 -0.0293

JOB |

Energies

Energy Value Units
SCF Done: -1504.23050272 Eh
Zero-point correction 0.416075 Eh
Thermal correction to Energy 0.448208 Eh
Thermal correction to Enthalpy 0.449152 Eh
Thermal correction to Gibbs Free Energy 0.344221 Eh
Sum of electronic and zero-point Energies -1503.814428 Eh
Sum of electronic and thermal Energies -1503.782295 Eh
Sum of electronic and thermal Enthalpies -1503.781351 Eh
Sum of electronic and thermal Free Energies -1503.886282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0151 -0.3114 -0.0082 0.3118

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4570 -115.7540 -154.4595 -0.0398 -18.2946 -0.0059

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