GENERAL INFO

Title: 000087707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 O 2 Si 3
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: -1796.25242636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5584 0.1289 -0.0397 0.5745

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2841 -159.7359 -162.7023 0.5896 0.0088 -1.6962

JOB |

Energies

Energy Value Units
SCF Done: -1796.25234115 Eh
Zero-point correction 0.420026 Eh
Thermal correction to Energy 0.451384 Eh
Thermal correction to Enthalpy 0.452328 Eh
Thermal correction to Gibbs Free Energy 0.350060 Eh
Sum of electronic and zero-point Energies -1795.832315 Eh
Sum of electronic and thermal Energies -1795.800957 Eh
Sum of electronic and thermal Enthalpies -1795.800013 Eh
Sum of electronic and thermal Free Energies -1795.902281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0981 -0.5660 -0.0132 0.5746

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6261 -164.6021 -162.7732 -0.2676 1.6555 0.1919

Report data Creative Commons License
This HTML file Creative Commons License