GENERAL INFO

Title: 000119412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90177
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: -494.417592387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2647 1.6381 0.0372 3.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7915 -58.7925 -48.8663 8.5294 0.1290 -0.0811

JOB |

Energies

Energy Value Units
SCF Done: -494.417592459 Eh
Zero-point correction 0.104961 Eh
Thermal correction to Energy 0.113844 Eh
Thermal correction to Enthalpy 0.114788 Eh
Thermal correction to Gibbs Free Energy 0.069752 Eh
Sum of electronic and zero-point Energies -494.312632 Eh
Sum of electronic and thermal Energies -494.303749 Eh
Sum of electronic and thermal Enthalpies -494.302804 Eh
Sum of electronic and thermal Free Energies -494.347841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2389 -1.6888 -0.0121 3.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0048 -59.0745 -48.8654 -8.6975 0.0089 0.0549

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