GENERAL INFO

Title: 000020774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 O 4 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: -2160.00307802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0136 0.5177 0.0002 0.5179

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7218 -171.5763 -176.9520 0.3189 9.3073 -0.0309

JOB |

Energies

Energy Value Units
SCF Done: -2160.00313381 Eh
Zero-point correction 0.420803 Eh
Thermal correction to Energy 0.454073 Eh
Thermal correction to Enthalpy 0.455017 Eh
Thermal correction to Gibbs Free Energy 0.351668 Eh
Sum of electronic and zero-point Energies -2159.582330 Eh
Sum of electronic and thermal Energies -2159.549061 Eh
Sum of electronic and thermal Enthalpies -2159.548117 Eh
Sum of electronic and thermal Free Energies -2159.651466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0104 0.5177 0.0102 0.5179

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6809 -171.2599 -175.9871 0.1189 9.2718 0.1227

Report data Creative Commons License
This HTML file Creative Commons License