GENERAL INFO

Title: 000006811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 O 3
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: -532.282177044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8513 0.0002 -0.0008 6.8513

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1648 -66.8640 -62.2386 -0.0003 0.0026 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -532.282177042 Eh
Zero-point correction 0.099898 Eh
Thermal correction to Energy 0.107824 Eh
Thermal correction to Enthalpy 0.108768 Eh
Thermal correction to Gibbs Free Energy 0.066899 Eh
Sum of electronic and zero-point Energies -532.182280 Eh
Sum of electronic and thermal Energies -532.174353 Eh
Sum of electronic and thermal Enthalpies -532.173409 Eh
Sum of electronic and thermal Free Energies -532.215278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8513 0.0002 -0.0008 6.8513

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6761 -66.8640 -62.2386 -0.0003 0.0025 0.0010

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