GENERAL INFO

Title: 000074515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -758.763469597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.2082 0.0020 2.2082

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8522 -73.3827 -80.7066 0.0017 0.5267 -0.0049

JOB |

Energies

Energy Value Units
SCF Done: -758.763472223 Eh
Zero-point correction 0.130142 Eh
Thermal correction to Energy 0.142988 Eh
Thermal correction to Enthalpy 0.143932 Eh
Thermal correction to Gibbs Free Energy 0.089624 Eh
Sum of electronic and zero-point Energies -758.633330 Eh
Sum of electronic and thermal Energies -758.620484 Eh
Sum of electronic and thermal Enthalpies -758.619540 Eh
Sum of electronic and thermal Free Energies -758.673848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 2.2082 0.0015 2.2082

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8664 -73.7277 -80.6924 0.0003 0.0630 0.0027

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