GENERAL INFO

Title: 000015949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 2 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: -788.035421060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0030 0.1823 -0.9490 0.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1753 -76.1869 -73.6570 0.0201 0.0158 1.7541

JOB |

Energies

Energy Value Units
SCF Done: -788.035456506 Eh
Zero-point correction 0.163107 Eh
Thermal correction to Energy 0.175232 Eh
Thermal correction to Enthalpy 0.176176 Eh
Thermal correction to Gibbs Free Energy 0.122555 Eh
Sum of electronic and zero-point Energies -787.872350 Eh
Sum of electronic and thermal Energies -787.860225 Eh
Sum of electronic and thermal Enthalpies -787.859281 Eh
Sum of electronic and thermal Free Energies -787.912901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0035 -0.4463 0.8572 0.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1709 -76.7810 -72.9589 -0.0116 -0.0176 0.6328

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