GENERAL INFO

Title: 000191028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116346
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: -569.570300597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4284 1.0794 1.0277 2.0643

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3796 -52.0840 -59.4752 -7.7155 0.2202 -2.3950

JOB |

Energies

Energy Value Units
SCF Done: -569.570338813 Eh
Zero-point correction 0.110656 Eh
Thermal correction to Energy 0.121076 Eh
Thermal correction to Enthalpy 0.122021 Eh
Thermal correction to Gibbs Free Energy 0.073799 Eh
Sum of electronic and zero-point Energies -569.459683 Eh
Sum of electronic and thermal Energies -569.449262 Eh
Sum of electronic and thermal Enthalpies -569.448318 Eh
Sum of electronic and thermal Free Energies -569.496540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1221 -1.1404 1.3049 2.0645

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7393 -52.4852 -58.3190 -6.8616 -1.6386 3.5593

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