GENERAL INFO

Title: 000110855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 O 4 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: -1022.93116071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1686 0.7143 1.4080 1.5878

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1866 -95.4115 -111.0140 -2.6006 -9.5728 0.9980

JOB |

Energies

Energy Value Units
SCF Done: -1022.93112653 Eh
Zero-point correction 0.337832 Eh
Thermal correction to Energy 0.360668 Eh
Thermal correction to Enthalpy 0.361612 Eh
Thermal correction to Gibbs Free Energy 0.282631 Eh
Sum of electronic and zero-point Energies -1022.593295 Eh
Sum of electronic and thermal Energies -1022.570459 Eh
Sum of electronic and thermal Enthalpies -1022.569515 Eh
Sum of electronic and thermal Free Energies -1022.648496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1379 0.7303 1.4032 1.5879

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9131 -95.5466 -111.2483 -2.9735 -9.6086 0.5633

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