GENERAL INFO

Title: 000029338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 O 4 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: -906.271659413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6100 -1.9286 0.1526 2.5170

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6035 -119.3092 -79.8412 0.6561 -4.2079 3.6476

JOB |

Energies

Energy Value Units
SCF Done: -906.271660164 Eh
Zero-point correction 0.277241 Eh
Thermal correction to Energy 0.296415 Eh
Thermal correction to Enthalpy 0.297359 Eh
Thermal correction to Gibbs Free Energy 0.227383 Eh
Sum of electronic and zero-point Energies -905.994419 Eh
Sum of electronic and thermal Energies -905.975245 Eh
Sum of electronic and thermal Enthalpies -905.974301 Eh
Sum of electronic and thermal Free Energies -906.044277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6120 -1.9285 0.1339 2.5171

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6807 -119.3709 -79.7579 0.7375 -4.0883 3.4403

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