GENERAL INFO

Title: 000010710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -721.817781297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3510 -0.9033 1.4916 3.7776

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8155 -65.4049 -88.9190 -5.9822 6.7602 -1.3156

JOB |

Energies

Energy Value Units
SCF Done: -721.817788065 Eh
Zero-point correction 0.134357 Eh
Thermal correction to Energy 0.146603 Eh
Thermal correction to Enthalpy 0.147548 Eh
Thermal correction to Gibbs Free Energy 0.095012 Eh
Sum of electronic and zero-point Energies -721.683431 Eh
Sum of electronic and thermal Energies -721.671185 Eh
Sum of electronic and thermal Enthalpies -721.670240 Eh
Sum of electronic and thermal Free Energies -721.722776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1688 1.6991 1.1576 3.7773

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3454 -68.3154 -88.0523 -7.3609 -4.9355 -5.0578

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