GENERAL INFO

Title: 000021035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -684.710853067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6632 3.9236 0.0014 6.0942

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6710 -62.1503 -81.0642 -14.0779 -0.0077 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -684.710883464 Eh
Zero-point correction 0.137477 Eh
Thermal correction to Energy 0.148341 Eh
Thermal correction to Enthalpy 0.149285 Eh
Thermal correction to Gibbs Free Energy 0.100835 Eh
Sum of electronic and zero-point Energies -684.573406 Eh
Sum of electronic and thermal Energies -684.562542 Eh
Sum of electronic and thermal Enthalpies -684.561598 Eh
Sum of electronic and thermal Free Energies -684.610048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9100 3.6097 -0.0014 6.0940

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4387 -60.9052 -81.0647 11.7685 -0.0076 -0.0001

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