GENERAL INFO

Title: 000000543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -720.846446446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6754 -3.1819 -5.3451 6.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2015 -69.2634 -78.6440 8.2071 7.0885 0.7228

JOB |

Energies

Energy Value Units
SCF Done: -720.846417890 Eh
Zero-point correction 0.126062 Eh
Thermal correction to Energy 0.138064 Eh
Thermal correction to Enthalpy 0.139008 Eh
Thermal correction to Gibbs Free Energy 0.086904 Eh
Sum of electronic and zero-point Energies -720.720356 Eh
Sum of electronic and thermal Energies -720.708354 Eh
Sum of electronic and thermal Enthalpies -720.707410 Eh
Sum of electronic and thermal Free Energies -720.759514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7905 1.7460 5.9177 6.7716

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2272 -69.9382 -77.8061 -6.5024 -9.4594 2.8791

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