GENERAL INFO

Title: 000068082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40686
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: -762.006482899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4153 5.3587 -0.8453 6.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1183 -81.9133 -93.7699 -13.6758 1.1389 -0.5230

JOB |

Energies

Energy Value Units
SCF Done: -762.006498507 Eh
Zero-point correction 0.171718 Eh
Thermal correction to Energy 0.184271 Eh
Thermal correction to Enthalpy 0.185215 Eh
Thermal correction to Gibbs Free Energy 0.132925 Eh
Sum of electronic and zero-point Energies -761.834781 Eh
Sum of electronic and thermal Energies -761.822227 Eh
Sum of electronic and thermal Enthalpies -761.821283 Eh
Sum of electronic and thermal Free Energies -761.873574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5855 3.1460 0.0049 6.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0748 -73.6434 -93.8006 2.6884 -0.0388 0.0362

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