GENERAL INFO

Title: 000111477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 O 4 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: -827.899739310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0474 0.3828 0.3857

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9780 -69.0603 -80.0452 0.0008 -0.0003 9.5694

JOB |

Energies

Energy Value Units
SCF Done: -827.899647368 Eh
Zero-point correction 0.221124 Eh
Thermal correction to Energy 0.235461 Eh
Thermal correction to Enthalpy 0.236405 Eh
Thermal correction to Gibbs Free Energy 0.175435 Eh
Sum of electronic and zero-point Energies -827.678523 Eh
Sum of electronic and thermal Energies -827.664187 Eh
Sum of electronic and thermal Enthalpies -827.663242 Eh
Sum of electronic and thermal Free Energies -827.724212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0134 -0.3861 0.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9796 -70.8851 -78.1734 -0.0002 0.0007 -10.3994

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