GENERAL INFO

Title: 000087656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 O 4 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: -1233.83375430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5430 1.3620 2.0487 2.9040

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8434 -106.9105 -109.9718 -1.5485 -3.5162 -2.8730

JOB |

Energies

Energy Value Units
SCF Done: -1233.83371361 Eh
Zero-point correction 0.275714 Eh
Thermal correction to Energy 0.298911 Eh
Thermal correction to Enthalpy 0.299855 Eh
Thermal correction to Gibbs Free Energy 0.219901 Eh
Sum of electronic and zero-point Energies -1233.558000 Eh
Sum of electronic and thermal Energies -1233.534802 Eh
Sum of electronic and thermal Enthalpies -1233.533858 Eh
Sum of electronic and thermal Free Energies -1233.613812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6495 1.9503 -1.3804 2.9035

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1024 -108.7442 -107.2865 -4.4361 1.9675 2.7700

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