GENERAL INFO

Title: 000128843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67507
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: -569.577126831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5233 1.6079 1.4517 2.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2436 -63.0733 -61.2185 -3.1854 -2.9636 0.7937

JOB |

Energies

Energy Value Units
SCF Done: -569.577142877 Eh
Zero-point correction 0.109543 Eh
Thermal correction to Energy 0.120533 Eh
Thermal correction to Enthalpy 0.121477 Eh
Thermal correction to Gibbs Free Energy 0.070092 Eh
Sum of electronic and zero-point Energies -569.467600 Eh
Sum of electronic and thermal Energies -569.456610 Eh
Sum of electronic and thermal Enthalpies -569.455665 Eh
Sum of electronic and thermal Free Energies -569.507051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6382 -0.2074 -2.1252 2.2287

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6720 -63.0064 -60.8146 -0.8241 5.2592 -1.3598

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