GENERAL INFO

Title: 000242716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O6
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: -763.622945830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0058 -0.0477 -2.6281 2.6285

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8558 -82.4528 -80.4726 -5.3298 0.1628 -0.0231

JOB |

Energies

Energy Value Units
SCF Done: -763.622905061 Eh
Zero-point correction 0.219729 Eh
Thermal correction to Energy 0.236672 Eh
Thermal correction to Enthalpy 0.237616 Eh
Thermal correction to Gibbs Free Energy 0.170610 Eh
Sum of electronic and zero-point Energies -763.403176 Eh
Sum of electronic and thermal Energies -763.386233 Eh
Sum of electronic and thermal Enthalpies -763.385289 Eh
Sum of electronic and thermal Free Energies -763.452295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0094 0.0023 2.6286 2.6287

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8821 -81.4272 -80.1928 4.5621 -0.0787 -0.0571

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