GENERAL INFO

Title: 000262856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28O4Si
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: -1177.50949624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2920 -0.7374 -0.1513 1.4953

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3780 -118.4265 -142.0236 1.1407 0.3929 -2.6662

JOB |

Energies

Energy Value Units
SCF Done: -1177.50943472 Eh
Zero-point correction 0.405330 Eh
Thermal correction to Energy 0.430851 Eh
Thermal correction to Enthalpy 0.431795 Eh
Thermal correction to Gibbs Free Energy 0.349800 Eh
Sum of electronic and zero-point Energies -1177.104105 Eh
Sum of electronic and thermal Energies -1177.078584 Eh
Sum of electronic and thermal Enthalpies -1177.077640 Eh
Sum of electronic and thermal Free Energies -1177.159635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3612 0.5969 -0.1653 1.4955

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7509 -118.9064 -141.8384 0.9441 -0.7080 3.2742

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