GENERAL INFO

Title: 000083204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 28 O 4 Si 4
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: -1817.46685945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6642 -1.5607 0.0733 1.6977

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0754 -127.6316 -130.5573 -4.2056 3.0798 -5.1777

JOB |

Energies

Energy Value Units
SCF Done: -1817.46682107 Eh
Zero-point correction 0.359002 Eh
Thermal correction to Energy 0.387196 Eh
Thermal correction to Enthalpy 0.388140 Eh
Thermal correction to Gibbs Free Energy 0.297780 Eh
Sum of electronic and zero-point Energies -1817.107819 Eh
Sum of electronic and thermal Energies -1817.079626 Eh
Sum of electronic and thermal Enthalpies -1817.078681 Eh
Sum of electronic and thermal Free Energies -1817.169041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9699 -1.3816 -0.1845 1.6981

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6533 -129.2523 -132.2488 -4.7377 2.2253 -3.2077

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