GENERAL INFO

Title: 000268025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18O2Si
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: -754.854068619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4200 -0.2856 1.6580 1.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1464 -73.8804 -82.0023 -2.4277 2.8608 -0.1209

JOB |

Energies

Energy Value Units
SCF Done: -754.853955724 Eh
Zero-point correction 0.243906 Eh
Thermal correction to Energy 0.260669 Eh
Thermal correction to Enthalpy 0.261613 Eh
Thermal correction to Gibbs Free Energy 0.198243 Eh
Sum of electronic and zero-point Energies -754.610049 Eh
Sum of electronic and thermal Energies -754.593287 Eh
Sum of electronic and thermal Enthalpies -754.592343 Eh
Sum of electronic and thermal Free Energies -754.655713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3574 -1.1509 -1.2463 1.7337

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8220 -76.5128 -79.9681 3.2868 1.2307 -3.7126

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