GENERAL INFO

Title: 000146858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 O 5
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: -569.558384976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8297 -0.2597 -0.8945 2.9791

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4644 -55.2357 -56.2569 -2.5723 -1.5826 8.3733

JOB |

Energies

Energy Value Units
SCF Done: -569.558396415 Eh
Zero-point correction 0.110600 Eh
Thermal correction to Energy 0.120570 Eh
Thermal correction to Enthalpy 0.121514 Eh
Thermal correction to Gibbs Free Energy 0.073930 Eh
Sum of electronic and zero-point Energies -569.447796 Eh
Sum of electronic and thermal Energies -569.437827 Eh
Sum of electronic and thermal Enthalpies -569.436882 Eh
Sum of electronic and thermal Free Energies -569.484467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9298 0.3793 -0.3826 2.9790

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6500 -49.7197 -61.3505 -1.4891 0.7237 -6.4609

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