GENERAL INFO

Title: 000116807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 O 3 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: -1081.40658115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5355 0.9230 0.5349 1.1936

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0021 -85.1250 -91.0306 0.6061 1.6995 -3.7922

JOB |

Energies

Energy Value Units
SCF Done: -1081.40648245 Eh
Zero-point correction 0.239539 Eh
Thermal correction to Energy 0.259447 Eh
Thermal correction to Enthalpy 0.260391 Eh
Thermal correction to Gibbs Free Energy 0.189836 Eh
Sum of electronic and zero-point Energies -1081.166944 Eh
Sum of electronic and thermal Energies -1081.147036 Eh
Sum of electronic and thermal Enthalpies -1081.146092 Eh
Sum of electronic and thermal Free Energies -1081.216646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6627 0.8933 -0.4313 1.1930

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6232 -86.5291 -90.1195 -0.3572 1.1057 4.7614

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