GENERAL INFO

Title: 000086860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57299
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: -532.467516910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4341 -2.6649 0.2823 3.0394

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7997 -59.0597 -55.1625 -4.2787 1.9972 -0.9960

JOB |

Energies

Energy Value Units
SCF Done: -532.467527778 Eh
Zero-point correction 0.113267 Eh
Thermal correction to Energy 0.122536 Eh
Thermal correction to Enthalpy 0.123480 Eh
Thermal correction to Gibbs Free Energy 0.077716 Eh
Sum of electronic and zero-point Energies -532.354261 Eh
Sum of electronic and thermal Energies -532.344992 Eh
Sum of electronic and thermal Enthalpies -532.344048 Eh
Sum of electronic and thermal Free Energies -532.389812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4638 -2.5447 -0.7876 3.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7501 -59.2509 -54.8761 3.7824 2.7233 0.2775

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