GENERAL INFO

Title: 000298217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8O5
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: -608.781088731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.9242 0.0007 0.9242

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6746 -74.8183 -58.0326 0.0097 6.5471 0.0172

JOB |

Energies

Energy Value Units
SCF Done: -608.781080953 Eh
Zero-point correction 0.143799 Eh
Thermal correction to Energy 0.152426 Eh
Thermal correction to Enthalpy 0.153370 Eh
Thermal correction to Gibbs Free Energy 0.109199 Eh
Sum of electronic and zero-point Energies -608.637282 Eh
Sum of electronic and thermal Energies -608.628655 Eh
Sum of electronic and thermal Enthalpies -608.627711 Eh
Sum of electronic and thermal Free Energies -608.671882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.9244 0.0002 0.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4862 -74.9388 -57.2217 0.0002 -6.1995 0.0000

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