GENERAL INFO

Title: 000262866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168104
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: -794.107507313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3494 1.5040 0.0927 1.5469

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1742 -89.5750 -82.6386 -4.5742 -0.2342 -0.5362

JOB |

Energies

Energy Value Units
SCF Done: -794.107516777 Eh
Zero-point correction 0.272084 Eh
Thermal correction to Energy 0.289926 Eh
Thermal correction to Enthalpy 0.290870 Eh
Thermal correction to Gibbs Free Energy 0.223668 Eh
Sum of electronic and zero-point Energies -793.835433 Eh
Sum of electronic and thermal Energies -793.817591 Eh
Sum of electronic and thermal Enthalpies -793.816647 Eh
Sum of electronic and thermal Free Energies -793.883849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3417 -1.5087 -0.0007 1.5469

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3688 -89.6508 -82.6003 -5.0674 -0.0003 0.0368

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