GENERAL INFO

Title: 000187239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34 O 2 Si 2
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: -1358.23486648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9331 0.1712 -0.5133 2.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1714 -131.4123 -141.4235 0.5223 -1.7806 -3.8715

JOB |

Energies

Energy Value Units
SCF Done: -1358.23470772 Eh
Zero-point correction 0.463029 Eh
Thermal correction to Energy 0.492640 Eh
Thermal correction to Enthalpy 0.493585 Eh
Thermal correction to Gibbs Free Energy 0.401059 Eh
Sum of electronic and zero-point Energies -1357.771679 Eh
Sum of electronic and thermal Energies -1357.742067 Eh
Sum of electronic and thermal Enthalpies -1357.741123 Eh
Sum of electronic and thermal Free Energies -1357.833649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9471 -1.7132 0.4382 2.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9715 -138.5284 -141.7898 -2.4939 -3.8326 0.0902

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