GENERAL INFO

Title: 000262852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18O2Si
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: -754.850945624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2500 -1.3827 0.6371 1.5428

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3244 -80.7894 -77.3221 -2.1732 1.9583 2.8944

JOB |

Energies

Energy Value Units
SCF Done: -754.850959500 Eh
Zero-point correction 0.243952 Eh
Thermal correction to Energy 0.260600 Eh
Thermal correction to Enthalpy 0.261544 Eh
Thermal correction to Gibbs Free Energy 0.197448 Eh
Sum of electronic and zero-point Energies -754.607008 Eh
Sum of electronic and thermal Energies -754.590360 Eh
Sum of electronic and thermal Enthalpies -754.589415 Eh
Sum of electronic and thermal Free Energies -754.653511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2510 -1.5159 0.1399 1.5428

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1846 -82.6935 -75.7027 3.1651 0.4601 0.0437

Report data Creative Commons License
This HTML file Creative Commons License