GENERAL INFO

Title: 000108922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 38 O 2 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: -1109.32949733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2100 -0.2178 -0.0500 0.3067

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3048 -132.7162 -139.7367 -1.4897 -1.9691 -3.3495

JOB |

Energies

Energy Value Units
SCF Done: -1109.32941473 Eh
Zero-point correction 0.520094 Eh
Thermal correction to Energy 0.549394 Eh
Thermal correction to Enthalpy 0.550338 Eh
Thermal correction to Gibbs Free Energy 0.454384 Eh
Sum of electronic and zero-point Energies -1108.809321 Eh
Sum of electronic and thermal Energies -1108.780021 Eh
Sum of electronic and thermal Enthalpies -1108.779076 Eh
Sum of electronic and thermal Free Energies -1108.875031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2016 0.2266 0.0449 0.3066

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3535 -132.6942 -139.6227 1.5754 2.0620 -3.3950

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