GENERAL INFO

Title: 000087233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 6
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: -802.889427690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2176 5.1015 -3.7251 6.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5282 -96.9619 -81.8074 3.6106 -5.7605 8.5356

JOB |

Energies

Energy Value Units
SCF Done: -802.889421920 Eh
Zero-point correction 0.249056 Eh
Thermal correction to Energy 0.265383 Eh
Thermal correction to Enthalpy 0.266328 Eh
Thermal correction to Gibbs Free Energy 0.206120 Eh
Sum of electronic and zero-point Energies -802.640366 Eh
Sum of electronic and thermal Energies -802.624039 Eh
Sum of electronic and thermal Enthalpies -802.623094 Eh
Sum of electronic and thermal Free Energies -802.683302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5294 -4.2798 4.5536 6.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2559 -92.5718 -85.2217 -2.8913 6.4968 10.2286

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