GENERAL INFO

Title: 000108885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85691
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: -608.644780455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9924 -68.4324 -69.8371 15.4683 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -608.644786949 Eh
Zero-point correction 0.126109 Eh
Thermal correction to Energy 0.136325 Eh
Thermal correction to Enthalpy 0.137269 Eh
Thermal correction to Gibbs Free Energy 0.089422 Eh
Sum of electronic and zero-point Energies -608.518678 Eh
Sum of electronic and thermal Energies -608.508462 Eh
Sum of electronic and thermal Enthalpies -608.507517 Eh
Sum of electronic and thermal Free Energies -608.555365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2305 -69.1946 -69.8372 -15.2898 0.0000 0.0000

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