GENERAL INFO

Title: 000061068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34 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: -1583.55482386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3884 -0.1471 -1.0032 3.5368

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0347 -154.1159 -160.3460 -18.9917 -0.0035 -7.0880

JOB |

Energies

Energy Value Units
SCF Done: -1583.55481389 Eh
Zero-point correction 0.476174 Eh
Thermal correction to Energy 0.508918 Eh
Thermal correction to Enthalpy 0.509862 Eh
Thermal correction to Gibbs Free Energy 0.406841 Eh
Sum of electronic and zero-point Energies -1583.078640 Eh
Sum of electronic and thermal Energies -1583.045896 Eh
Sum of electronic and thermal Enthalpies -1583.044952 Eh
Sum of electronic and thermal Free Energies -1583.147973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3559 -0.2131 -1.0963 3.5369

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2972 -155.6116 -157.5568 -18.4868 2.1037 -8.6649

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