GENERAL INFO

Title: 000043989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 O 3 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: -1178.48148555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5120 1.9314 1.8011 2.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5796 -125.0796 -136.6476 -2.6169 1.4118 2.1862

JOB |

Energies

Energy Value Units
SCF Done: -1178.48142787 Eh
Zero-point correction 0.411777 Eh
Thermal correction to Energy 0.436708 Eh
Thermal correction to Enthalpy 0.437653 Eh
Thermal correction to Gibbs Free Energy 0.355816 Eh
Sum of electronic and zero-point Energies -1178.069651 Eh
Sum of electronic and thermal Energies -1178.044719 Eh
Sum of electronic and thermal Enthalpies -1178.043775 Eh
Sum of electronic and thermal Free Energies -1178.125611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0991 1.4740 2.2477 2.6897

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0509 -128.8732 -135.1881 -2.8940 -0.3335 4.1458

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