GENERAL INFO

Title: 000010913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 30 O 5 Si 5
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: -2221.33745863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5885 -0.8540 0.1901 1.0544

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7553 -153.9930 -156.0479 -2.5719 0.7938 -0.6501

JOB |

Energies

Energy Value Units
SCF Done: -2221.33746230 Eh
Zero-point correction 0.394176 Eh
Thermal correction to Energy 0.425898 Eh
Thermal correction to Enthalpy 0.426842 Eh
Thermal correction to Gibbs Free Energy 0.331544 Eh
Sum of electronic and zero-point Energies -2220.943286 Eh
Sum of electronic and thermal Energies -2220.911565 Eh
Sum of electronic and thermal Enthalpies -2220.910621 Eh
Sum of electronic and thermal Free Energies -2221.005918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8181 0.6499 0.1508 1.0557

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2944 -152.5048 -156.1178 -2.2567 -0.5182 0.6869

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