GENERAL INFO

Title: 000008496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -608.644512046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 3.7644 0.0000 3.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8286 -73.7883 -69.8248 0.0003 -0.0015 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -608.644512046 Eh
Zero-point correction 0.126055 Eh
Thermal correction to Energy 0.136278 Eh
Thermal correction to Enthalpy 0.137223 Eh
Thermal correction to Gibbs Free Energy 0.089392 Eh
Sum of electronic and zero-point Energies -608.518457 Eh
Sum of electronic and thermal Energies -608.508234 Eh
Sum of electronic and thermal Enthalpies -608.507289 Eh
Sum of electronic and thermal Free Energies -608.555120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.7644 0.0000 3.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8286 -73.6571 -69.8248 0.0000 0.0015 0.0000

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