GENERAL INFO

Title: 000197384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -533.651060037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5426 -1.7526 -2.9968 5.7173

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2323 -63.2002 -57.0878 10.1999 -1.7232 -1.1158

JOB |

Energies

Energy Value Units
SCF Done: -533.651064224 Eh
Zero-point correction 0.135314 Eh
Thermal correction to Energy 0.145364 Eh
Thermal correction to Enthalpy 0.146308 Eh
Thermal correction to Gibbs Free Energy 0.099260 Eh
Sum of electronic and zero-point Energies -533.515750 Eh
Sum of electronic and thermal Energies -533.505700 Eh
Sum of electronic and thermal Enthalpies -533.504756 Eh
Sum of electronic and thermal Free Energies -533.551805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5028 -3.3564 1.0713 5.7173

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7152 -58.9078 -56.0784 -4.5034 -9.2348 -1.8841

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