GENERAL INFO

Title: 000085263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 26 O 3 Si 4
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: -1702.99780179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2600 0.8726 -0.2297 0.9391

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2411 -122.7176 -122.6755 -1.3957 -3.5346 0.4133

JOB |

Energies

Energy Value Units
SCF Done: -1702.99778178 Eh
Zero-point correction 0.326127 Eh
Thermal correction to Energy 0.353866 Eh
Thermal correction to Enthalpy 0.354810 Eh
Thermal correction to Gibbs Free Energy 0.262330 Eh
Sum of electronic and zero-point Energies -1702.671655 Eh
Sum of electronic and thermal Energies -1702.643915 Eh
Sum of electronic and thermal Enthalpies -1702.642971 Eh
Sum of electronic and thermal Free Energies -1702.735452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1171 -0.9280 0.0823 0.9390

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3256 -123.0636 -123.2520 0.2715 3.4097 -0.2625

Report data Creative Commons License
This HTML file Creative Commons License