GENERAL INFO

Title: 000013250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -724.211337507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5916 5.4029 0.0002 5.4352

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4055 -79.7718 -83.0740 -0.6196 -0.0059 0.0091

JOB |

Energies

Energy Value Units
SCF Done: -724.211337496 Eh
Zero-point correction 0.178688 Eh
Thermal correction to Energy 0.192757 Eh
Thermal correction to Enthalpy 0.193701 Eh
Thermal correction to Gibbs Free Energy 0.137757 Eh
Sum of electronic and zero-point Energies -724.032649 Eh
Sum of electronic and thermal Energies -724.018581 Eh
Sum of electronic and thermal Enthalpies -724.017637 Eh
Sum of electronic and thermal Free Energies -724.073580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5967 5.4023 -0.0006 5.4352

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4719 -80.4452 -83.0740 0.2638 0.0018 -0.0048

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