GENERAL INFO

Title: 000006515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3586
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: -831.230749500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0120 -0.3556 1.4673 1.5098

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0739 -78.1311 -87.3323 -0.0221 0.1075 4.6764

JOB |

Energies

Energy Value Units
SCF Done: -831.230648212 Eh
Zero-point correction 0.273014 Eh
Thermal correction to Energy 0.290781 Eh
Thermal correction to Enthalpy 0.291725 Eh
Thermal correction to Gibbs Free Energy 0.223308 Eh
Sum of electronic and zero-point Energies -830.957635 Eh
Sum of electronic and thermal Energies -830.939867 Eh
Sum of electronic and thermal Enthalpies -830.938923 Eh
Sum of electronic and thermal Free Energies -831.007340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 0.5415 1.4091 1.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0751 -79.4837 -86.0977 -0.0015 -0.0304 -5.7274

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