GENERAL INFO

Title: 000073846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -531.266715740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2730 1.6770 -1.6397 4.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8003 -58.0031 -61.4123 5.1607 -2.6262 -3.8284

JOB |

Energies

Energy Value Units
SCF Done: -531.266714055 Eh
Zero-point correction 0.090357 Eh
Thermal correction to Energy 0.099142 Eh
Thermal correction to Enthalpy 0.100086 Eh
Thermal correction to Gibbs Free Energy 0.054699 Eh
Sum of electronic and zero-point Energies -531.176357 Eh
Sum of electronic and thermal Energies -531.167572 Eh
Sum of electronic and thermal Enthalpies -531.166628 Eh
Sum of electronic and thermal Free Energies -531.212015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2847 -1.8409 -1.4263 4.0265

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1052 -58.1780 -60.9342 3.9982 3.4356 4.0965

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