GENERAL INFO

Title: 000076004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 O 3 Si 1
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: -712.230443006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5720 -0.0768 -1.5674 1.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1421 -52.9038 -68.4934 0.0556 0.2635 -0.0108

JOB |

Energies

Energy Value Units
SCF Done: -712.230308731 Eh
Zero-point correction 0.165805 Eh
Thermal correction to Energy 0.179360 Eh
Thermal correction to Enthalpy 0.180304 Eh
Thermal correction to Gibbs Free Energy 0.122835 Eh
Sum of electronic and zero-point Energies -712.064504 Eh
Sum of electronic and thermal Energies -712.050949 Eh
Sum of electronic and thermal Enthalpies -712.050004 Eh
Sum of electronic and thermal Free Energies -712.107473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3059 0.3764 1.5980 1.6700

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9476 -53.0368 -68.5339 -0.0907 0.4425 0.5988

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