GENERAL INFO

Title: 000000811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -494.443979943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7678 -0.1235 -2.0795 2.7322

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4906 -41.3662 -57.3174 0.1807 -2.8961 2.2586

JOB |

Energies

Energy Value Units
SCF Done: -494.443977411 Eh
Zero-point correction 0.106597 Eh
Thermal correction to Energy 0.115796 Eh
Thermal correction to Enthalpy 0.116740 Eh
Thermal correction to Gibbs Free Energy 0.071135 Eh
Sum of electronic and zero-point Energies -494.337381 Eh
Sum of electronic and thermal Energies -494.328182 Eh
Sum of electronic and thermal Enthalpies -494.327237 Eh
Sum of electronic and thermal Free Energies -494.372843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8079 0.7058 -1.9231 2.7322

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8264 -41.2213 -57.2718 -1.5598 3.1537 1.0174

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