GENERAL INFO

Title: 000104537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 8 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: -1571.33261748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9468 0.7324 -1.4548 4.2697

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1249 -125.9427 -121.7275 -10.4921 0.3257 -2.2427

JOB |

Energies

Energy Value Units
SCF Done: -1571.33244137 Eh
Zero-point correction 0.276623 Eh
Thermal correction to Energy 0.304063 Eh
Thermal correction to Enthalpy 0.305008 Eh
Thermal correction to Gibbs Free Energy 0.214291 Eh
Sum of electronic and zero-point Energies -1571.055818 Eh
Sum of electronic and thermal Energies -1571.028378 Eh
Sum of electronic and thermal Enthalpies -1571.027434 Eh
Sum of electronic and thermal Free Energies -1571.118151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1038 1.7442 -2.3582 4.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3005 -134.2502 -122.3838 -8.2409 3.9364 2.4236

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