GENERAL INFO

Title: 000000523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5005
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: -494.418199302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8906 -1.2750 0.0409 1.5558

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8068 -63.1378 -48.9381 -13.4612 0.2106 -0.1014

JOB |

Energies

Energy Value Units
SCF Done: -494.418202768 Eh
Zero-point correction 0.104781 Eh
Thermal correction to Energy 0.113628 Eh
Thermal correction to Enthalpy 0.114572 Eh
Thermal correction to Gibbs Free Energy 0.069409 Eh
Sum of electronic and zero-point Energies -494.313422 Eh
Sum of electronic and thermal Energies -494.304575 Eh
Sum of electronic and thermal Enthalpies -494.303630 Eh
Sum of electronic and thermal Free Energies -494.348794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8703 1.2888 0.0436 1.5558

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4053 -63.5867 -48.9370 -13.2185 -0.2585 0.0703

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