GENERAL INFO

Title: 000262884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O2Si
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: -907.065955251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2174 1.2095 1.3993 1.8623

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4926 -97.7394 -99.7613 -5.4527 -0.2524 -0.5347

JOB |

Energies

Energy Value Units
SCF Done: -907.065897969 Eh
Zero-point correction 0.268129 Eh
Thermal correction to Energy 0.285814 Eh
Thermal correction to Enthalpy 0.286758 Eh
Thermal correction to Gibbs Free Energy 0.220601 Eh
Sum of electronic and zero-point Energies -906.797769 Eh
Sum of electronic and thermal Energies -906.780084 Eh
Sum of electronic and thermal Enthalpies -906.779140 Eh
Sum of electronic and thermal Free Energies -906.845297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2349 1.8443 0.1115 1.8625

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9726 -99.4371 -98.6826 -3.9374 2.7817 -0.4899

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