GENERAL INFO

Title: 000028342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 O 4 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: -1929.26131229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4416 -0.1975 -1.1153 1.2157

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8429 -138.9221 -146.7826 -2.1896 -5.2180 -1.9792

JOB |

Energies

Energy Value Units
SCF Done: -1929.26121256 Eh
Zero-point correction 0.339675 Eh
Thermal correction to Energy 0.366869 Eh
Thermal correction to Enthalpy 0.367813 Eh
Thermal correction to Gibbs Free Energy 0.279244 Eh
Sum of electronic and zero-point Energies -1928.921537 Eh
Sum of electronic and thermal Energies -1928.894344 Eh
Sum of electronic and thermal Enthalpies -1928.893400 Eh
Sum of electronic and thermal Free Energies -1928.981969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2476 0.0287 1.1924 1.2182

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5200 -138.2384 -149.0758 0.5238 5.1926 -0.4149

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