GENERAL INFO

Title: 000055435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 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: -1256.99041751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4533 1.7832 1.4616 2.3498

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6163 -137.6856 -149.2893 -0.7358 2.7943 -0.5348

JOB |

Energies

Energy Value Units
SCF Done: -1256.99038383 Eh
Zero-point correction 0.466401 Eh
Thermal correction to Energy 0.495650 Eh
Thermal correction to Enthalpy 0.496594 Eh
Thermal correction to Gibbs Free Energy 0.403823 Eh
Sum of electronic and zero-point Energies -1256.523983 Eh
Sum of electronic and thermal Energies -1256.494734 Eh
Sum of electronic and thermal Enthalpies -1256.493790 Eh
Sum of electronic and thermal Free Energies -1256.586561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0763 1.1159 2.0653 2.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3285 -139.9463 -147.6567 -2.0118 1.7066 3.9601

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