GENERAL INFO

Title: 000186484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -1019.29297239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0917 -0.3516 -0.0984 2.1234

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7411 -104.1821 -113.2787 -4.6172 -4.9630 -1.5950

JOB |

Energies

Energy Value Units
SCF Done: -1019.29294420 Eh
Zero-point correction 0.267721 Eh
Thermal correction to Energy 0.288806 Eh
Thermal correction to Enthalpy 0.289750 Eh
Thermal correction to Gibbs Free Energy 0.213821 Eh
Sum of electronic and zero-point Energies -1019.025224 Eh
Sum of electronic and thermal Energies -1019.004138 Eh
Sum of electronic and thermal Enthalpies -1019.003194 Eh
Sum of electronic and thermal Free Energies -1019.079124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1009 0.3072 -0.0241 2.1234

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0122 -112.7173 -104.5537 -7.3772 -0.1669 0.0115

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