GENERAL INFO

Title: 000087426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 O 6 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: -1205.36782392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4258 -0.0136 1.1572 2.6877

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0828 -119.8563 -100.2542 0.0724 -2.0602 -0.0620

JOB |

Energies

Energy Value Units
SCF Done: -1205.36772015 Eh
Zero-point correction 0.240580 Eh
Thermal correction to Energy 0.261852 Eh
Thermal correction to Enthalpy 0.262796 Eh
Thermal correction to Gibbs Free Energy 0.184666 Eh
Sum of electronic and zero-point Energies -1205.127140 Eh
Sum of electronic and thermal Energies -1205.105868 Eh
Sum of electronic and thermal Enthalpies -1205.104924 Eh
Sum of electronic and thermal Free Energies -1205.183054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3138 0.0043 -1.3681 2.6880

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8619 -119.8564 -99.9824 -0.0065 1.4697 -0.1158

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