GENERAL INFO

Title: 000113551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 O 7
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: -880.368727276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3452 1.6525 -0.5753 2.2071

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7063 -81.4517 -96.6032 0.3239 -0.9251 2.0412

JOB |

Energies

Energy Value Units
SCF Done: -880.368712941 Eh
Zero-point correction 0.298488 Eh
Thermal correction to Energy 0.317213 Eh
Thermal correction to Enthalpy 0.318157 Eh
Thermal correction to Gibbs Free Energy 0.249500 Eh
Sum of electronic and zero-point Energies -880.070225 Eh
Sum of electronic and thermal Energies -880.051500 Eh
Sum of electronic and thermal Enthalpies -880.050556 Eh
Sum of electronic and thermal Free Energies -880.119213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0777 2.0213 0.8830 2.2071

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1072 -81.9959 -96.5294 1.4159 -2.0149 1.2204

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