GENERAL INFO

Title: 000077732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 36 Si 6
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: -2214.25441140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1167 -162.1254 -165.0869 -0.0442 0.0183 0.0051

JOB |

Energies

Energy Value Units
SCF Done: -2214.25424576 Eh
Zero-point correction 0.446949 Eh
Thermal correction to Energy 0.482941 Eh
Thermal correction to Enthalpy 0.483885 Eh
Thermal correction to Gibbs Free Energy 0.380974 Eh
Sum of electronic and zero-point Energies -2213.807297 Eh
Sum of electronic and thermal Energies -2213.771305 Eh
Sum of electronic and thermal Enthalpies -2213.770360 Eh
Sum of electronic and thermal Free Energies -2213.873272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1350 -162.1339 -165.0866 0.0423 0.0070 -0.0186

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