GENERAL INFO

Title: 000087361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 6 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: -1132.83830551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0256 2.7672 0.0021 2.7673

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4722 -105.8348 -104.8451 0.0611 -8.6311 -0.0473

JOB |

Energies

Energy Value Units
SCF Done: -1132.83826147 Eh
Zero-point correction 0.295311 Eh
Thermal correction to Energy 0.316501 Eh
Thermal correction to Enthalpy 0.317445 Eh
Thermal correction to Gibbs Free Energy 0.240743 Eh
Sum of electronic and zero-point Energies -1132.542951 Eh
Sum of electronic and thermal Energies -1132.521761 Eh
Sum of electronic and thermal Enthalpies -1132.520817 Eh
Sum of electronic and thermal Free Energies -1132.597519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0488 2.7672 0.0036 2.7676

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7388 -106.3650 -102.5784 0.0899 -9.0299 -0.1303

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