GENERAL INFO

Title: 000087376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55989
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: -1021.70252729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6117 -1.0613 2.0099 2.3538

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9668 -106.3504 -107.0320 2.3296 -0.3954 -0.6605

JOB |

Energies

Energy Value Units
SCF Done: -1021.70231892 Eh
Zero-point correction 0.312651 Eh
Thermal correction to Energy 0.334246 Eh
Thermal correction to Enthalpy 0.335190 Eh
Thermal correction to Gibbs Free Energy 0.260662 Eh
Sum of electronic and zero-point Energies -1021.389668 Eh
Sum of electronic and thermal Energies -1021.368073 Eh
Sum of electronic and thermal Enthalpies -1021.367129 Eh
Sum of electronic and thermal Free Energies -1021.441657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0454 1.7041 -1.6244 2.3547

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4471 -103.0698 -107.5301 6.0412 2.8120 0.4211

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