GENERAL INFO

Title: 000243601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4O4
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: -531.146988779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9526 -64.3110 -59.4281 0.0004 0.0007 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -531.146988779 Eh
Zero-point correction 0.090057 Eh
Thermal correction to Energy 0.096583 Eh
Thermal correction to Enthalpy 0.097527 Eh
Thermal correction to Gibbs Free Energy 0.058976 Eh
Sum of electronic and zero-point Energies -531.056932 Eh
Sum of electronic and thermal Energies -531.050406 Eh
Sum of electronic and thermal Enthalpies -531.049462 Eh
Sum of electronic and thermal Free Energies -531.088013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9526 -64.3110 -59.4281 0.0000 0.0007 -0.0001

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