GENERAL INFO

Title: 000017317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 O 5 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: -1019.48247764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1337 0.2656 1.7792 2.7908

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8461 -84.5589 -103.9413 4.1032 -9.3038 0.9002

JOB |

Energies

Energy Value Units
SCF Done: -1019.48248153 Eh
Zero-point correction 0.286386 Eh
Thermal correction to Energy 0.307940 Eh
Thermal correction to Enthalpy 0.308884 Eh
Thermal correction to Gibbs Free Energy 0.230862 Eh
Sum of electronic and zero-point Energies -1019.196096 Eh
Sum of electronic and thermal Energies -1019.174542 Eh
Sum of electronic and thermal Enthalpies -1019.173598 Eh
Sum of electronic and thermal Free Energies -1019.251620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1477 0.2440 1.7654 2.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9872 -84.3870 -104.1152 3.4812 -8.9154 0.5221

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