GENERAL INFO

Title: 000065090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -722.762111615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0376 4.9180 0.0094 5.7805

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9601 -79.4843 -87.7465 -3.0755 -0.0376 -0.0176

JOB |

Energies

Energy Value Units
SCF Done: -722.762111755 Eh
Zero-point correction 0.143923 Eh
Thermal correction to Energy 0.154904 Eh
Thermal correction to Enthalpy 0.155849 Eh
Thermal correction to Gibbs Free Energy 0.107235 Eh
Sum of electronic and zero-point Energies -722.618188 Eh
Sum of electronic and thermal Energies -722.607207 Eh
Sum of electronic and thermal Enthalpies -722.606263 Eh
Sum of electronic and thermal Free Energies -722.654877 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0768 -4.8936 -0.0080 5.7805

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8728 -78.9481 -87.7464 2.7459 0.0376 -0.0203

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