GENERAL INFO

Title: 000006516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 O 3 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: -830.002936670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -0.0135 1.4887 1.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7208 -73.6161 -85.1879 0.0088 -0.0192 4.3530

JOB |

Energies

Energy Value Units
SCF Done: -830.002915434 Eh
Zero-point correction 0.250061 Eh
Thermal correction to Energy 0.267206 Eh
Thermal correction to Enthalpy 0.268150 Eh
Thermal correction to Gibbs Free Energy 0.200299 Eh
Sum of electronic and zero-point Energies -829.752854 Eh
Sum of electronic and thermal Energies -829.735709 Eh
Sum of electronic and thermal Enthalpies -829.734765 Eh
Sum of electronic and thermal Free Energies -829.802617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0055 0.3219 1.4538 1.4890

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7228 -75.9214 -82.9027 0.0423 0.0722 -6.4273

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