GENERAL INFO

Title: 000262876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O2Si
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: -867.811161949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4398 0.9100 0.0155 1.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7689 -85.2178 -91.5928 -8.0243 -1.8144 3.7225

JOB |

Energies

Energy Value Units
SCF Done: -867.811167460 Eh
Zero-point correction 0.240932 Eh
Thermal correction to Energy 0.257899 Eh
Thermal correction to Enthalpy 0.258843 Eh
Thermal correction to Gibbs Free Energy 0.193617 Eh
Sum of electronic and zero-point Energies -867.570236 Eh
Sum of electronic and thermal Energies -867.553269 Eh
Sum of electronic and thermal Enthalpies -867.552325 Eh
Sum of electronic and thermal Free Energies -867.617550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4711 -0.8542 0.0841 1.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8219 -83.3462 -92.8154 -7.8323 0.6888 -1.1463

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