GENERAL INFO

Title: 000069039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42819
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: -683.771447964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3914 -3.5122 1.1594 4.4044

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9890 -69.8306 -79.7523 -0.1593 1.7860 6.1746

JOB |

Energies

Energy Value Units
SCF Done: -683.771457886 Eh
Zero-point correction 0.128555 Eh
Thermal correction to Energy 0.140263 Eh
Thermal correction to Enthalpy 0.141207 Eh
Thermal correction to Gibbs Free Energy 0.090337 Eh
Sum of electronic and zero-point Energies -683.642903 Eh
Sum of electronic and thermal Energies -683.631195 Eh
Sum of electronic and thermal Enthalpies -683.630251 Eh
Sum of electronic and thermal Free Energies -683.681121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4518 3.9331 1.3496 4.4044

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8962 -68.0152 -80.3390 4.2809 0.5671 -5.9961

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