GENERAL INFO

Title: 000170584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -608.834494129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2889 3.8605 -1.5029 5.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8672 -72.9919 -66.0078 -3.1309 -7.2014 -2.2316

JOB |

Energies

Energy Value Units
SCF Done: -608.834500223 Eh
Zero-point correction 0.137452 Eh
Thermal correction to Energy 0.149792 Eh
Thermal correction to Enthalpy 0.150737 Eh
Thermal correction to Gibbs Free Energy 0.095450 Eh
Sum of electronic and zero-point Energies -608.697048 Eh
Sum of electronic and thermal Energies -608.684708 Eh
Sum of electronic and thermal Enthalpies -608.683764 Eh
Sum of electronic and thermal Free Energies -608.739050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1453 -3.9427 1.5940 5.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0762 -73.6520 -64.9346 4.3450 7.4689 -1.3539

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