GENERAL INFO

Title: 000116875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 22 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: -870.480609117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5603 -0.2992 0.6593 1.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0337 -87.2551 -86.0175 -1.2625 0.1799 3.4363

JOB |

Energies

Energy Value Units
SCF Done: -870.480558346 Eh
Zero-point correction 0.301062 Eh
Thermal correction to Energy 0.320863 Eh
Thermal correction to Enthalpy 0.321807 Eh
Thermal correction to Gibbs Free Energy 0.249659 Eh
Sum of electronic and zero-point Energies -870.179497 Eh
Sum of electronic and thermal Energies -870.159695 Eh
Sum of electronic and thermal Enthalpies -870.158751 Eh
Sum of electronic and thermal Free Energies -870.230900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4241 0.4994 0.8244 1.7196

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1772 -88.7466 -85.0844 1.0960 -1.6368 2.3820

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