GENERAL INFO

Title: 000174345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 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: -1212.38947838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8060 -2.6570 -0.1727 4.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4703 -112.5145 -121.7304 -0.2138 3.0841 2.8542

JOB |

Energies

Energy Value Units
SCF Done: -1212.38954917 Eh
Zero-point correction 0.377033 Eh
Thermal correction to Energy 0.400863 Eh
Thermal correction to Enthalpy 0.401807 Eh
Thermal correction to Gibbs Free Energy 0.322876 Eh
Sum of electronic and zero-point Energies -1212.012516 Eh
Sum of electronic and thermal Energies -1211.988686 Eh
Sum of electronic and thermal Enthalpies -1211.987742 Eh
Sum of electronic and thermal Free Energies -1212.066673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3752 3.1880 -0.1600 4.6455

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8642 -111.7330 -122.2838 -1.1032 -2.6380 1.9757

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