GENERAL INFO

Title: 000192833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -760.775584602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3137 0.0000 -0.0047 9.3137

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6409 -86.9929 -92.0641 0.0000 0.0291 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -760.775584602 Eh
Zero-point correction 0.148096 Eh
Thermal correction to Energy 0.159986 Eh
Thermal correction to Enthalpy 0.160930 Eh
Thermal correction to Gibbs Free Energy 0.109594 Eh
Sum of electronic and zero-point Energies -760.627489 Eh
Sum of electronic and thermal Energies -760.615598 Eh
Sum of electronic and thermal Enthalpies -760.614654 Eh
Sum of electronic and thermal Free Energies -760.665990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3137 0.0000 -0.0047 9.3137

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2850 -86.9929 -92.0641 0.0000 0.0289 -0.0004

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