GENERAL INFO

Title: 000095073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -762.065085658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2586 -1.9450 -1.3629 4.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1885 -82.7385 -97.4552 6.0013 7.4932 -3.9731

JOB |

Energies

Energy Value Units
SCF Done: -762.065079341 Eh
Zero-point correction 0.171694 Eh
Thermal correction to Energy 0.184676 Eh
Thermal correction to Enthalpy 0.185620 Eh
Thermal correction to Gibbs Free Energy 0.131506 Eh
Sum of electronic and zero-point Energies -761.893385 Eh
Sum of electronic and thermal Energies -761.880403 Eh
Sum of electronic and thermal Enthalpies -761.879459 Eh
Sum of electronic and thermal Free Energies -761.933573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2042 2.0061 1.4027 4.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0490 -83.0226 -97.7442 -5.8222 -6.5983 -4.7504

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