GENERAL INFO

Title: 000239163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6O5
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: -607.669863626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1483 -1.2074 0.7155 5.3362

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9111 -73.4075 -61.5562 0.6758 -2.8253 -2.9191

JOB |

Energies

Energy Value Units
SCF Done: -607.669853360 Eh
Zero-point correction 0.117526 Eh
Thermal correction to Energy 0.127740 Eh
Thermal correction to Enthalpy 0.128684 Eh
Thermal correction to Gibbs Free Energy 0.079935 Eh
Sum of electronic and zero-point Energies -607.552327 Eh
Sum of electronic and thermal Energies -607.542113 Eh
Sum of electronic and thermal Enthalpies -607.541169 Eh
Sum of electronic and thermal Free Energies -607.589918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1442 -1.2793 -0.6140 5.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3595 -73.7595 -61.3984 -0.5326 -3.1400 2.0737

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