GENERAL INFO

Title: 000084325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 2 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: -567.088886908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 0.0074 2.8277 2.8277

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6642 -65.2338 -61.8543 4.0496 0.0037 0.0124

JOB |

Energies

Energy Value Units
SCF Done: -567.088886987 Eh
Zero-point correction 0.061876 Eh
Thermal correction to Energy 0.071781 Eh
Thermal correction to Enthalpy 0.072725 Eh
Thermal correction to Gibbs Free Energy 0.025912 Eh
Sum of electronic and zero-point Energies -567.027011 Eh
Sum of electronic and thermal Energies -567.017106 Eh
Sum of electronic and thermal Enthalpies -567.016162 Eh
Sum of electronic and thermal Free Energies -567.062975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -2.8281 -0.0027 2.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6510 -61.6999 -58.2467 0.0057 9.1298 0.0100

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