GENERAL INFO

Title: 000011881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 O 5
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: -683.776740232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6567 3.6494 1.4573 4.7435

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8991 -69.7016 -78.7823 4.2746 -4.8893 -6.3879

JOB |

Energies

Energy Value Units
SCF Done: -683.776756170 Eh
Zero-point correction 0.128937 Eh
Thermal correction to Energy 0.140510 Eh
Thermal correction to Enthalpy 0.141454 Eh
Thermal correction to Gibbs Free Energy 0.090644 Eh
Sum of electronic and zero-point Energies -683.647819 Eh
Sum of electronic and thermal Energies -683.636247 Eh
Sum of electronic and thermal Enthalpies -683.635302 Eh
Sum of electronic and thermal Free Energies -683.686112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4246 -3.7869 1.5103 4.7435

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6323 -69.5630 -79.0531 5.1252 3.5220 6.6280

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