GENERAL INFO

Title: 000028650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 O 8 Si 1
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: -1206.96062276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8041 0.4346 0.6404 6.8479

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6663 -99.1300 -112.3371 -5.3124 3.3923 -2.8676

JOB |

Energies

Energy Value Units
SCF Done: -1206.96066661 Eh
Zero-point correction 0.299689 Eh
Thermal correction to Energy 0.320281 Eh
Thermal correction to Enthalpy 0.321225 Eh
Thermal correction to Gibbs Free Energy 0.250819 Eh
Sum of electronic and zero-point Energies -1206.660977 Eh
Sum of electronic and thermal Energies -1206.640386 Eh
Sum of electronic and thermal Enthalpies -1206.639441 Eh
Sum of electronic and thermal Free Energies -1206.709848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4761 -0.9464 -2.0136 6.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4056 -111.9946 -101.2372 4.3398 -3.4058 -2.5548

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