GENERAL INFO

Title: 000087619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -754.850566189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6420 -1.6131 -0.0377 2.3021

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9055 -80.0027 -75.5764 -10.2258 -0.2816 -0.0526

JOB |

Energies

Energy Value Units
SCF Done: -754.850559034 Eh
Zero-point correction 0.243419 Eh
Thermal correction to Energy 0.259512 Eh
Thermal correction to Enthalpy 0.260457 Eh
Thermal correction to Gibbs Free Energy 0.197937 Eh
Sum of electronic and zero-point Energies -754.607140 Eh
Sum of electronic and thermal Energies -754.591047 Eh
Sum of electronic and thermal Enthalpies -754.590102 Eh
Sum of electronic and thermal Free Energies -754.652622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6245 -1.6312 -0.0003 2.3022

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7322 -80.3047 -75.5770 -10.7825 -0.0055 0.0216

Report data Creative Commons License
This HTML file Creative Commons License