GENERAL INFO

Title: 000258723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6O5
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: -721.823170414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0393 1.3851 -1.5849 2.9307

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4622 -71.9061 -82.7534 7.7914 -5.3242 5.1392

JOB |

Energies

Energy Value Units
SCF Done: -721.823191516 Eh
Zero-point correction 0.134093 Eh
Thermal correction to Energy 0.146504 Eh
Thermal correction to Enthalpy 0.147449 Eh
Thermal correction to Gibbs Free Energy 0.094320 Eh
Sum of electronic and zero-point Energies -721.689099 Eh
Sum of electronic and thermal Energies -721.676687 Eh
Sum of electronic and thermal Enthalpies -721.675743 Eh
Sum of electronic and thermal Free Energies -721.728872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1548 -1.3626 1.4456 2.9308

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6623 -72.5418 -83.1339 -8.0845 5.0896 5.9574

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