GENERAL INFO

Title: 000018819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: -1021.67699065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1494 -1.1322 0.7604 1.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3790 -92.5951 -114.8598 0.5978 -18.0968 -3.9577

JOB |

Energies

Energy Value Units
SCF Done: -1021.67692380 Eh
Zero-point correction 0.318273 Eh
Thermal correction to Energy 0.338518 Eh
Thermal correction to Enthalpy 0.339462 Eh
Thermal correction to Gibbs Free Energy 0.264155 Eh
Sum of electronic and zero-point Energies -1021.358651 Eh
Sum of electronic and thermal Energies -1021.338406 Eh
Sum of electronic and thermal Enthalpies -1021.337461 Eh
Sum of electronic and thermal Free Energies -1021.412769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1364 -1.1809 -0.6865 1.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2917 -92.1204 -115.3155 -1.9201 -18.1519 2.7478

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