GENERAL INFO

Title: 000087357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 O 5 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: -1581.27828017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3317 3.1988 0.0897 3.4661

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1930 -159.6128 -149.1416 8.2600 3.5855 -2.4162

JOB |

Energies

Energy Value Units
SCF Done: -1581.27820560 Eh
Zero-point correction 0.430662 Eh
Thermal correction to Energy 0.462828 Eh
Thermal correction to Enthalpy 0.463772 Eh
Thermal correction to Gibbs Free Energy 0.361461 Eh
Sum of electronic and zero-point Energies -1580.847543 Eh
Sum of electronic and thermal Energies -1580.815378 Eh
Sum of electronic and thermal Enthalpies -1580.814434 Eh
Sum of electronic and thermal Free Energies -1580.916744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9876 2.8064 0.4294 3.4657

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5664 -154.8382 -149.6540 10.2645 5.2393 -2.2517

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