GENERAL INFO

Title: 000076341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 O 3 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: -831.211745216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5033 -0.0061 -1.5750 1.6534

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8522 -71.3920 -91.2274 0.0185 -3.7484 -0.1055

JOB |

Energies

Energy Value Units
SCF Done: -831.211749943 Eh
Zero-point correction 0.272627 Eh
Thermal correction to Energy 0.289965 Eh
Thermal correction to Enthalpy 0.290909 Eh
Thermal correction to Gibbs Free Energy 0.224937 Eh
Sum of electronic and zero-point Energies -830.939123 Eh
Sum of electronic and thermal Energies -830.921785 Eh
Sum of electronic and thermal Enthalpies -830.920841 Eh
Sum of electronic and thermal Free Energies -830.986812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4981 -0.0036 1.5766 1.6534

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7360 -71.3919 -91.3340 -0.0667 3.5723 0.0110

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