GENERAL INFO

Title: 000262885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168103
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: -907.067547879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9611 0.1711 -0.8425 1.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2585 -90.7764 -98.6337 7.5936 -9.5370 1.3054

JOB |

Energies

Energy Value Units
SCF Done: -907.067498502 Eh
Zero-point correction 0.267882 Eh
Thermal correction to Energy 0.285567 Eh
Thermal correction to Enthalpy 0.286512 Eh
Thermal correction to Gibbs Free Energy 0.218529 Eh
Sum of electronic and zero-point Energies -906.799616 Eh
Sum of electronic and thermal Energies -906.781931 Eh
Sum of electronic and thermal Enthalpies -906.780987 Eh
Sum of electronic and thermal Free Energies -906.848970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9464 -0.1669 0.8587 1.2888

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7356 -89.4867 -99.0679 -6.9225 8.9104 1.3905

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