GENERAL INFO

Title: 000074665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41967
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: -723.016343005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7025 3.3637 1.4367 5.2045

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3155 -76.9530 -84.8917 1.7708 -5.4496 -6.0929

JOB |

Energies

Energy Value Units
SCF Done: -723.016352976 Eh
Zero-point correction 0.156895 Eh
Thermal correction to Energy 0.169956 Eh
Thermal correction to Enthalpy 0.170900 Eh
Thermal correction to Gibbs Free Energy 0.116611 Eh
Sum of electronic and zero-point Energies -722.859458 Eh
Sum of electronic and thermal Energies -722.846397 Eh
Sum of electronic and thermal Enthalpies -722.845453 Eh
Sum of electronic and thermal Free Energies -722.899742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6120 3.4378 1.4906 5.2045

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0967 -77.2507 -85.0634 1.9732 -4.6024 -6.4095

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