GENERAL INFO

Title: 000000051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5344
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: -569.595891371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0034 0.1980 0.7621 0.7874

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4417 -69.3539 -57.8688 -4.9804 1.2155 -1.4137

JOB |

Energies

Energy Value Units
SCF Done: -569.595873676 Eh
Zero-point correction 0.110224 Eh
Thermal correction to Energy 0.120766 Eh
Thermal correction to Enthalpy 0.121711 Eh
Thermal correction to Gibbs Free Energy 0.071283 Eh
Sum of electronic and zero-point Energies -569.485649 Eh
Sum of electronic and thermal Energies -569.475107 Eh
Sum of electronic and thermal Enthalpies -569.474163 Eh
Sum of electronic and thermal Free Energies -569.524591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0211 -0.2786 0.7360 0.7873

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3346 -69.6791 -57.5410 -4.2777 -2.0219 0.1577

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