GENERAL INFO

Title: 000197508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 9
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: -1028.34328352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6215 1.3165 -0.7173 6.7891

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0649 -100.7930 -104.2852 1.3161 0.1109 5.1548

JOB |

Energies

Energy Value Units
SCF Done: -1028.34331499 Eh
Zero-point correction 0.263199 Eh
Thermal correction to Energy 0.282286 Eh
Thermal correction to Enthalpy 0.283230 Eh
Thermal correction to Gibbs Free Energy 0.216876 Eh
Sum of electronic and zero-point Energies -1028.080116 Eh
Sum of electronic and thermal Energies -1028.061029 Eh
Sum of electronic and thermal Enthalpies -1028.060085 Eh
Sum of electronic and thermal Free Energies -1028.126439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6191 -0.8981 1.2150 6.7893

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3151 -99.4089 -105.9718 -3.0459 -1.4542 4.2495

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