GENERAL INFO

Title: 000171723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 22 O 5 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: -1020.70776631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9963 -1.4861 1.9799 2.6686

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3538 -87.6638 -105.5983 3.4460 7.0283 0.0319

JOB |

Energies

Energy Value Units
SCF Done: -1020.70778215 Eh
Zero-point correction 0.308116 Eh
Thermal correction to Energy 0.330010 Eh
Thermal correction to Enthalpy 0.330954 Eh
Thermal correction to Gibbs Free Energy 0.252170 Eh
Sum of electronic and zero-point Energies -1020.399666 Eh
Sum of electronic and thermal Energies -1020.377772 Eh
Sum of electronic and thermal Enthalpies -1020.376828 Eh
Sum of electronic and thermal Free Energies -1020.455612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9906 -1.6067 -1.8869 2.6689

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2368 -87.6821 -105.5059 -3.3546 7.1081 -1.1895

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