GENERAL INFO

Title: 000262865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20O2Si
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: -794.093690207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4346 1.4496 0.9525 1.7882

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1028 -84.3185 -82.2700 -3.0370 1.3215 -5.3453

JOB |

Energies

Energy Value Units
SCF Done: -794.093740781 Eh
Zero-point correction 0.271645 Eh
Thermal correction to Energy 0.288951 Eh
Thermal correction to Enthalpy 0.289895 Eh
Thermal correction to Gibbs Free Energy 0.224634 Eh
Sum of electronic and zero-point Energies -793.822096 Eh
Sum of electronic and thermal Energies -793.804789 Eh
Sum of electronic and thermal Enthalpies -793.803845 Eh
Sum of electronic and thermal Free Energies -793.869107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1039 -1.0359 0.9525 1.7886

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1795 -80.5755 -83.1649 -4.0405 1.3386 5.0594

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