GENERAL INFO

Title: 000105986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 O 2 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: -753.616053505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 0.3719 -0.0088 0.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9264 -71.5447 -71.3439 0.0587 3.2369 -0.1014

JOB |

Energies

Energy Value Units
SCF Done: -753.616015147 Eh
Zero-point correction 0.223166 Eh
Thermal correction to Energy 0.238213 Eh
Thermal correction to Enthalpy 0.239157 Eh
Thermal correction to Gibbs Free Energy 0.179611 Eh
Sum of electronic and zero-point Energies -753.392850 Eh
Sum of electronic and thermal Energies -753.377803 Eh
Sum of electronic and thermal Enthalpies -753.376858 Eh
Sum of electronic and thermal Free Energies -753.436404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0097 -0.3454 -0.1386 0.3723

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3130 -71.4525 -71.0857 1.2045 -2.8772 -0.2521

Report data Creative Commons License
This HTML file Creative Commons License