GENERAL INFO

Title: 000262881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22O4Si
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: -1021.69386704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1863 2.0427 -1.2536 2.6743

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8011 -104.4159 -98.7366 -1.2772 4.5952 3.1712

JOB |

Energies

Energy Value Units
SCF Done: -1021.69373418 Eh
Zero-point correction 0.313989 Eh
Thermal correction to Energy 0.336149 Eh
Thermal correction to Enthalpy 0.337093 Eh
Thermal correction to Gibbs Free Energy 0.259955 Eh
Sum of electronic and zero-point Energies -1021.379746 Eh
Sum of electronic and thermal Energies -1021.357585 Eh
Sum of electronic and thermal Enthalpies -1021.356641 Eh
Sum of electronic and thermal Free Energies -1021.433780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8343 -1.9737 1.5984 2.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3697 -103.1586 -99.9669 0.8384 -3.3241 4.8314

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