GENERAL INFO

Title: 000087280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 O 2 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: -834.590527737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1874 -0.1947 1.6371 2.0318

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9608 -89.2881 -92.2908 -2.0978 -1.4159 0.0137

JOB |

Energies

Energy Value Units
SCF Done: -834.590512605 Eh
Zero-point correction 0.320654 Eh
Thermal correction to Energy 0.340754 Eh
Thermal correction to Enthalpy 0.341698 Eh
Thermal correction to Gibbs Free Energy 0.272155 Eh
Sum of electronic and zero-point Energies -834.269859 Eh
Sum of electronic and thermal Energies -834.249759 Eh
Sum of electronic and thermal Enthalpies -834.248814 Eh
Sum of electronic and thermal Free Energies -834.318357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1462 0.0344 1.6770 2.0316

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9994 -89.3192 -92.4743 -2.1275 1.1437 0.2017

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