GENERAL INFO

Title: 000087409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 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: -947.778000251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6005 1.0041 0.5002 1.2724

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4554 -96.7656 -97.8487 -0.3921 3.0898 -3.9284

JOB |

Energies

Energy Value Units
SCF Done: -947.777933932 Eh
Zero-point correction 0.332774 Eh
Thermal correction to Energy 0.354555 Eh
Thermal correction to Enthalpy 0.355500 Eh
Thermal correction to Gibbs Free Energy 0.279405 Eh
Sum of electronic and zero-point Energies -947.445160 Eh
Sum of electronic and thermal Energies -947.423378 Eh
Sum of electronic and thermal Enthalpies -947.422434 Eh
Sum of electronic and thermal Free Energies -947.498529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9952 -0.6260 -0.4889 1.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4660 -96.9076 -97.4854 0.6862 -4.2688 -2.1193

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