GENERAL INFO

Title: 000087348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 O 2 Si 3
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: -1641.66676827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0809 0.3588 -0.0400 0.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9224 -143.4737 -135.8744 -0.2862 -1.6394 -0.4229

JOB |

Energies

Energy Value Units
SCF Done: -1641.66671814 Eh
Zero-point correction 0.352468 Eh
Thermal correction to Energy 0.377364 Eh
Thermal correction to Enthalpy 0.378308 Eh
Thermal correction to Gibbs Free Energy 0.292752 Eh
Sum of electronic and zero-point Energies -1641.314250 Eh
Sum of electronic and thermal Energies -1641.289354 Eh
Sum of electronic and thermal Enthalpies -1641.288410 Eh
Sum of electronic and thermal Free Energies -1641.373966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0967 0.3580 0.0018 0.3709

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0920 -143.5705 -135.8658 -0.0067 -1.3757 -1.2487

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