GENERAL INFO

Title: 000083199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -1211.36491728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6711 -3.5328 -0.5851 3.9517

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3792 -117.1248 -118.5708 0.5725 -8.1409 -1.5947

JOB |

Energies

Energy Value Units
SCF Done: -1211.36494404 Eh
Zero-point correction 0.348975 Eh
Thermal correction to Energy 0.375211 Eh
Thermal correction to Enthalpy 0.376155 Eh
Thermal correction to Gibbs Free Energy 0.290345 Eh
Sum of electronic and zero-point Energies -1211.015969 Eh
Sum of electronic and thermal Energies -1210.989733 Eh
Sum of electronic and thermal Enthalpies -1210.988789 Eh
Sum of electronic and thermal Free Energies -1211.074599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4953 -1.7590 -0.5557 3.9522

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0917 -121.4140 -116.8571 4.1334 2.9336 5.2546

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