GENERAL INFO

Title: 000139458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 30 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: -1845.20671965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0283 0.0359 -0.0163 0.0485

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7114 -134.6561 -137.6564 0.0119 0.0292 -0.0278

JOB |

Energies

Energy Value Units
SCF Done: -1845.20652758 Eh
Zero-point correction 0.371152 Eh
Thermal correction to Energy 0.400667 Eh
Thermal correction to Enthalpy 0.401611 Eh
Thermal correction to Gibbs Free Energy 0.311937 Eh
Sum of electronic and zero-point Energies -1844.835376 Eh
Sum of electronic and thermal Energies -1844.805861 Eh
Sum of electronic and thermal Enthalpies -1844.804917 Eh
Sum of electronic and thermal Free Energies -1844.894590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0050 0.0481 0.0142 0.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7038 -134.6722 -137.6581 0.0247 0.0647 -0.0072

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