GENERAL INFO

Title: 000039035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 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: -874.296608075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1915 -1.7942 0.0019 1.8044

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3434 -115.5342 -97.6162 5.1311 0.0034 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -874.296667243 Eh
Zero-point correction 0.170812 Eh
Thermal correction to Energy 0.185172 Eh
Thermal correction to Enthalpy 0.186117 Eh
Thermal correction to Gibbs Free Energy 0.130684 Eh
Sum of electronic and zero-point Energies -874.125856 Eh
Sum of electronic and thermal Energies -874.111495 Eh
Sum of electronic and thermal Enthalpies -874.110551 Eh
Sum of electronic and thermal Free Energies -874.165984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1072 1.8014 0.0019 1.8046

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9366 -115.9013 -97.6171 3.3079 -0.0036 -0.0022

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