GENERAL INFO

Title: 000140191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 38 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: -1865.10346899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0008 0.0011 0.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0798 -165.9325 -173.6722 -0.0431 0.5002 0.1840

JOB |

Energies

Energy Value Units
SCF Done: -1865.10340020 Eh
Zero-point correction 0.502435 Eh
Thermal correction to Energy 0.537537 Eh
Thermal correction to Enthalpy 0.538482 Eh
Thermal correction to Gibbs Free Energy 0.437765 Eh
Sum of electronic and zero-point Energies -1864.600965 Eh
Sum of electronic and thermal Energies -1864.565863 Eh
Sum of electronic and thermal Enthalpies -1864.564919 Eh
Sum of electronic and thermal Free Energies -1864.665635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0007 0.0012 0.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0519 -165.9448 -173.6909 -0.0311 -0.0228 0.3091

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