GENERAL INFO

Title: 000087703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 O 5 Si 2
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: -1659.79063495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9795 -0.9040 0.0339 3.1138

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6960 -173.0088 -165.8425 -0.2231 2.5781 4.6344

JOB |

Energies

Energy Value Units
SCF Done: -1659.79056256 Eh
Zero-point correction 0.485633 Eh
Thermal correction to Energy 0.520904 Eh
Thermal correction to Enthalpy 0.521848 Eh
Thermal correction to Gibbs Free Energy 0.412195 Eh
Sum of electronic and zero-point Energies -1659.304929 Eh
Sum of electronic and thermal Energies -1659.269659 Eh
Sum of electronic and thermal Enthalpies -1659.268714 Eh
Sum of electronic and thermal Free Energies -1659.378368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9827 0.8716 0.2017 3.1139

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7198 -174.9693 -164.0632 0.2560 -2.5135 2.3182

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