GENERAL INFO

Title: 000262833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H16O2Si
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: -677.500930231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6361 1.2670 -0.9794 3.0844

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8349 -57.5128 -64.3098 -1.8731 -4.3978 -5.1308

JOB |

Energies

Energy Value Units
SCF Done: -677.500921073 Eh
Zero-point correction 0.210963 Eh
Thermal correction to Energy 0.225462 Eh
Thermal correction to Enthalpy 0.226406 Eh
Thermal correction to Gibbs Free Energy 0.168512 Eh
Sum of electronic and zero-point Energies -677.289959 Eh
Sum of electronic and thermal Energies -677.275459 Eh
Sum of electronic and thermal Enthalpies -677.274515 Eh
Sum of electronic and thermal Free Energies -677.332409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5069 1.5173 -0.9621 3.0842

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9301 -57.7942 -64.4916 -3.6816 -3.7689 -5.4078

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