GENERAL INFO

Title: 000076656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48626
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: -724.197719099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1891 -2.9162 -0.1153 3.6483

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9932 -78.7196 -83.1846 -7.4526 -0.0112 -0.1100

JOB |

Energies

Energy Value Units
SCF Done: -724.197745259 Eh
Zero-point correction 0.179124 Eh
Thermal correction to Energy 0.192457 Eh
Thermal correction to Enthalpy 0.193401 Eh
Thermal correction to Gibbs Free Energy 0.139443 Eh
Sum of electronic and zero-point Energies -724.018621 Eh
Sum of electronic and thermal Energies -724.005289 Eh
Sum of electronic and thermal Enthalpies -724.004344 Eh
Sum of electronic and thermal Free Energies -724.058302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1185 2.9703 0.0143 3.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6332 -79.1952 -83.1770 -7.1496 0.0142 0.0237

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