GENERAL INFO

Title: 000154269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -607.465014873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0008 0.0038 0.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8760 -87.2275 -73.2528 -0.0023 -0.1150 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -607.465014871 Eh
Zero-point correction 0.100532 Eh
Thermal correction to Energy 0.110248 Eh
Thermal correction to Enthalpy 0.111192 Eh
Thermal correction to Gibbs Free Energy 0.064288 Eh
Sum of electronic and zero-point Energies -607.364483 Eh
Sum of electronic and thermal Energies -607.354767 Eh
Sum of electronic and thermal Enthalpies -607.353823 Eh
Sum of electronic and thermal Free Energies -607.400727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0037 0.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8760 -87.2275 -73.2527 -0.0001 0.0891 -0.0004

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