GENERAL INFO

Title: 000070627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 O 4
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: -532.445469504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9137 5.6221 -0.5785 6.8746

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3962 -62.1468 -58.5647 14.9109 -1.4080 0.6288

JOB |

Energies

Energy Value Units
SCF Done: -532.445466012 Eh
Zero-point correction 0.111788 Eh
Thermal correction to Energy 0.121573 Eh
Thermal correction to Enthalpy 0.122518 Eh
Thermal correction to Gibbs Free Energy 0.077047 Eh
Sum of electronic and zero-point Energies -532.333678 Eh
Sum of electronic and thermal Energies -532.323893 Eh
Sum of electronic and thermal Enthalpies -532.322948 Eh
Sum of electronic and thermal Free Energies -532.368419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8155 -5.7186 -0.0389 6.8747

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2373 -62.9372 -58.4766 15.0073 -0.0715 -0.0707

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