GENERAL INFO

Title: 000099527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -794.114340825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1118 -1.1544 -1.4863 1.8853

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9867 -85.5176 -85.7268 1.4802 -1.2066 -4.2727

JOB |

Energies

Energy Value Units
SCF Done: -794.114313876 Eh
Zero-point correction 0.270789 Eh
Thermal correction to Energy 0.288683 Eh
Thermal correction to Enthalpy 0.289627 Eh
Thermal correction to Gibbs Free Energy 0.224809 Eh
Sum of electronic and zero-point Energies -793.843525 Eh
Sum of electronic and thermal Energies -793.825631 Eh
Sum of electronic and thermal Enthalpies -793.824687 Eh
Sum of electronic and thermal Free Energies -793.889505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0249 1.8705 -0.2353 1.8854

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8173 -88.8513 -82.0543 1.4137 1.2279 2.0368

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