GENERAL INFO

Title: 000107280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 O 6
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: -757.689348544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0006 -0.0005 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0325 -99.2080 -69.5484 0.0000 6.3020 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -757.689353133 Eh
Zero-point correction 0.110916 Eh
Thermal correction to Energy 0.121840 Eh
Thermal correction to Enthalpy 0.122784 Eh
Thermal correction to Gibbs Free Energy 0.071368 Eh
Sum of electronic and zero-point Energies -757.578437 Eh
Sum of electronic and thermal Energies -757.567513 Eh
Sum of electronic and thermal Enthalpies -757.566569 Eh
Sum of electronic and thermal Free Energies -757.617986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0006 0.0005 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1285 -99.2079 -69.4523 -0.0002 6.0081 -0.0004

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