GENERAL INFO

Title: 000153556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98176
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: -724.191263991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1734 2.1916 -0.6505 4.7585

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0293 -79.9634 -81.3864 14.4426 -1.9665 -5.1523

JOB |

Energies

Energy Value Units
SCF Done: -724.191274946 Eh
Zero-point correction 0.176990 Eh
Thermal correction to Energy 0.190879 Eh
Thermal correction to Enthalpy 0.191823 Eh
Thermal correction to Gibbs Free Energy 0.136833 Eh
Sum of electronic and zero-point Energies -724.014285 Eh
Sum of electronic and thermal Energies -724.000396 Eh
Sum of electronic and thermal Enthalpies -723.999452 Eh
Sum of electronic and thermal Free Energies -724.054442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4360 1.5441 0.7614 4.7584

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6214 -73.1889 -83.0984 -14.3274 0.7629 2.5186

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