GENERAL INFO

Title: 000068204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40590
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: -762.058908422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6423 0.0009 0.0001 2.6423

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0909 -74.7597 -101.0477 -0.0024 0.0001 0.2868

JOB |

Energies

Energy Value Units
SCF Done: -762.058899214 Eh
Zero-point correction 0.171777 Eh
Thermal correction to Energy 0.184627 Eh
Thermal correction to Enthalpy 0.185571 Eh
Thermal correction to Gibbs Free Energy 0.132166 Eh
Sum of electronic and zero-point Energies -761.887122 Eh
Sum of electronic and thermal Energies -761.874272 Eh
Sum of electronic and thermal Enthalpies -761.873328 Eh
Sum of electronic and thermal Free Energies -761.926733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6421 0.0030 -0.0001 2.6421

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5161 -75.0038 -100.8032 0.0000 -0.0043 2.5389

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