GENERAL INFO

Title: 000103532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1057.61019537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7899 2.7450 -0.8141 3.9976

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5752 -103.1673 -93.6695 2.2817 2.1229 6.5552

JOB |

Energies

Energy Value Units
SCF Done: -1057.61007332 Eh
Zero-point correction 0.290637 Eh
Thermal correction to Energy 0.313306 Eh
Thermal correction to Enthalpy 0.314251 Eh
Thermal correction to Gibbs Free Energy 0.233177 Eh
Sum of electronic and zero-point Energies -1057.319437 Eh
Sum of electronic and thermal Energies -1057.296767 Eh
Sum of electronic and thermal Enthalpies -1057.295823 Eh
Sum of electronic and thermal Free Energies -1057.376896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2394 -1.4352 -1.8495 3.9968

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9026 -91.6617 -104.4944 3.6121 1.6496 -4.3173

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