GENERAL INFO

Title: 000088024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -723.017913792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1435 1.2363 -0.0591 2.4752

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2209 -83.2049 -81.3756 19.2850 -1.0656 0.3918

JOB |

Energies

Energy Value Units
SCF Done: -723.017901753 Eh
Zero-point correction 0.157175 Eh
Thermal correction to Energy 0.170039 Eh
Thermal correction to Enthalpy 0.170983 Eh
Thermal correction to Gibbs Free Energy 0.115707 Eh
Sum of electronic and zero-point Energies -722.860727 Eh
Sum of electronic and thermal Energies -722.847863 Eh
Sum of electronic and thermal Enthalpies -722.846919 Eh
Sum of electronic and thermal Free Energies -722.902195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1628 -1.2036 -0.0058 2.4751

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9092 -83.8671 -81.3352 18.9898 0.0166 -0.0154

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