GENERAL INFO

Title: 000169694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1066.73803296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7073 -0.1632 0.4980 1.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3058 -117.4541 -122.3161 -0.7510 0.8300 -1.9852

JOB |

Energies

Energy Value Units
SCF Done: -1066.73790515 Eh
Zero-point correction 0.439868 Eh
Thermal correction to Energy 0.466344 Eh
Thermal correction to Enthalpy 0.467288 Eh
Thermal correction to Gibbs Free Energy 0.377461 Eh
Sum of electronic and zero-point Energies -1066.298037 Eh
Sum of electronic and thermal Energies -1066.271561 Eh
Sum of electronic and thermal Enthalpies -1066.270617 Eh
Sum of electronic and thermal Free Energies -1066.360445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6606 -0.4114 -0.5193 1.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9884 -122.6268 -117.1866 -1.1217 -0.2097 1.1866

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