GENERAL INFO

Title: 000068469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 4
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: -649.034199906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4681 -0.4567 -0.6239 3.5532

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1569 -75.9547 -72.7251 0.4959 1.7585 -0.6914

JOB |

Energies

Energy Value Units
SCF Done: -649.034175012 Eh
Zero-point correction 0.175137 Eh
Thermal correction to Energy 0.187815 Eh
Thermal correction to Enthalpy 0.188759 Eh
Thermal correction to Gibbs Free Energy 0.134344 Eh
Sum of electronic and zero-point Energies -648.859038 Eh
Sum of electronic and thermal Energies -648.846360 Eh
Sum of electronic and thermal Enthalpies -648.845416 Eh
Sum of electronic and thermal Free Energies -648.899831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4757 0.0007 0.7379 3.5532

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7307 -74.4371 -74.3577 1.1997 1.5128 1.8755

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