GENERAL INFO

Title: 000109475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 O 7
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: -721.081264524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6109 -3.4943 -0.0054 3.8478

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5594 -63.5531 -75.9452 2.5406 2.5866 -1.1820

JOB |

Energies

Energy Value Units
SCF Done: -721.081275849 Eh
Zero-point correction 0.141714 Eh
Thermal correction to Energy 0.154348 Eh
Thermal correction to Enthalpy 0.155292 Eh
Thermal correction to Gibbs Free Energy 0.101815 Eh
Sum of electronic and zero-point Energies -720.939562 Eh
Sum of electronic and thermal Energies -720.926928 Eh
Sum of electronic and thermal Enthalpies -720.925984 Eh
Sum of electronic and thermal Free Energies -720.979461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5175 3.5332 0.1345 3.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1781 -63.7431 -76.0028 -2.2798 -2.7699 -0.9277

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