GENERAL INFO

Title: 000290914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24OSi2
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: -1315.16206482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7662 1.9954 0.6253 2.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5794 -125.6466 -133.0182 -0.1492 -4.0656 -0.5844

JOB |

Energies

Energy Value Units
SCF Done: -1315.16204523 Eh
Zero-point correction 0.356733 Eh
Thermal correction to Energy 0.380510 Eh
Thermal correction to Enthalpy 0.381454 Eh
Thermal correction to Gibbs Free Energy 0.303322 Eh
Sum of electronic and zero-point Energies -1314.805312 Eh
Sum of electronic and thermal Energies -1314.781536 Eh
Sum of electronic and thermal Enthalpies -1314.780592 Eh
Sum of electronic and thermal Free Energies -1314.858723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6816 -2.0694 -0.4591 2.2266

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2720 -126.2734 -133.2525 -0.2832 4.0529 -0.5492

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