GENERAL INFO

Title: 000076912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48424
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: -762.010691976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4280 -6.3328 -0.1763 6.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5214 -87.9706 -93.5122 16.8874 1.5806 2.4000

JOB |

Energies

Energy Value Units
SCF Done: -762.010703341 Eh
Zero-point correction 0.171730 Eh
Thermal correction to Energy 0.184202 Eh
Thermal correction to Enthalpy 0.185146 Eh
Thermal correction to Gibbs Free Energy 0.133022 Eh
Sum of electronic and zero-point Energies -761.838973 Eh
Sum of electronic and thermal Energies -761.826502 Eh
Sum of electronic and thermal Enthalpies -761.825557 Eh
Sum of electronic and thermal Free Energies -761.877681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4481 6.6285 0.0019 6.7848

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5524 -93.5589 -93.8098 16.1225 -0.0110 0.0177

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