GENERAL INFO

Title: 000187689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 O 5 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: -1403.63631415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9668 -1.5756 -0.5393 1.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4839 -132.1598 -156.5660 7.1848 -4.4004 -12.8307

JOB |

Energies

Energy Value Units
SCF Done: -1403.63614179 Eh
Zero-point correction 0.405667 Eh
Thermal correction to Energy 0.436364 Eh
Thermal correction to Enthalpy 0.437308 Eh
Thermal correction to Gibbs Free Energy 0.340234 Eh
Sum of electronic and zero-point Energies -1403.230475 Eh
Sum of electronic and thermal Energies -1403.199778 Eh
Sum of electronic and thermal Enthalpies -1403.198833 Eh
Sum of electronic and thermal Free Energies -1403.295908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3182 1.7917 -0.6307 1.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0301 -137.7404 -158.8266 11.3620 6.9527 7.9602

Report data Creative Commons License
This HTML file Creative Commons License