GENERAL INFO

Title: 000137124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 24 Si 3
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: -1224.90973017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 0.0019 0.1244 0.1245

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2906 -101.2899 -101.7627 0.0049 0.0032 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -1224.90977052 Eh
Zero-point correction 0.302479 Eh
Thermal correction to Energy 0.323247 Eh
Thermal correction to Enthalpy 0.324191 Eh
Thermal correction to Gibbs Free Energy 0.254911 Eh
Sum of electronic and zero-point Energies -1224.607292 Eh
Sum of electronic and thermal Energies -1224.586524 Eh
Sum of electronic and thermal Enthalpies -1224.585580 Eh
Sum of electronic and thermal Free Energies -1224.654859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0033 -0.0011 -0.1253 0.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2938 -101.2855 -101.7615 0.0012 0.0013 -0.0044

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