GENERAL INFO

Title: 000068139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -606.410625909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5127 5.6777 0.0009 5.8757

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8146 -63.4823 -62.1176 -11.0323 -0.0016 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -606.410628476 Eh
Zero-point correction 0.094624 Eh
Thermal correction to Energy 0.104180 Eh
Thermal correction to Enthalpy 0.105124 Eh
Thermal correction to Gibbs Free Energy 0.059289 Eh
Sum of electronic and zero-point Energies -606.316005 Eh
Sum of electronic and thermal Energies -606.306449 Eh
Sum of electronic and thermal Enthalpies -606.305504 Eh
Sum of electronic and thermal Free Energies -606.351339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5781 -5.6599 0.0009 5.8758

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1418 -63.6669 -62.1177 -11.2629 0.0018 0.0008

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