GENERAL INFO

Title: 000015109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8946
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: -649.027810449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.3115 1.2810 3.5507

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3856 -68.5845 -82.8288 0.0005 0.0012 5.9640

JOB |

Energies

Energy Value Units
SCF Done: -649.027811046 Eh
Zero-point correction 0.174482 Eh
Thermal correction to Energy 0.187525 Eh
Thermal correction to Enthalpy 0.188470 Eh
Thermal correction to Gibbs Free Energy 0.133023 Eh
Sum of electronic and zero-point Energies -648.853329 Eh
Sum of electronic and thermal Energies -648.840286 Eh
Sum of electronic and thermal Enthalpies -648.839341 Eh
Sum of electronic and thermal Free Energies -648.894789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -3.2886 1.3388 3.5507

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3857 -68.4725 -83.0838 -0.0012 0.0014 5.7919

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