GENERAL INFO

Title: 000140316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 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: -1552.33042022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 0.0009 -0.0027 0.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2847 -118.2872 -118.2875 -0.0049 0.0014 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -1552.33057755 Eh
Zero-point correction 0.310871 Eh
Thermal correction to Energy 0.331456 Eh
Thermal correction to Enthalpy 0.332401 Eh
Thermal correction to Gibbs Free Energy 0.265212 Eh
Sum of electronic and zero-point Energies -1552.019707 Eh
Sum of electronic and thermal Energies -1551.999121 Eh
Sum of electronic and thermal Enthalpies -1551.998177 Eh
Sum of electronic and thermal Free Energies -1552.065366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 0.0024 -0.0022 0.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2873 -118.2776 -118.2855 -0.0033 0.0029 0.0019

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