GENERAL INFO

Title: 000128159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66226
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: -533.703643043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0266 -2.3603 -0.4891 2.4106

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6916 -57.4908 -62.9306 -0.7875 -1.1757 3.1075

JOB |

Energies

Energy Value Units
SCF Done: -533.703668875 Eh
Zero-point correction 0.134128 Eh
Thermal correction to Energy 0.145015 Eh
Thermal correction to Enthalpy 0.145959 Eh
Thermal correction to Gibbs Free Energy 0.096143 Eh
Sum of electronic and zero-point Energies -533.569541 Eh
Sum of electronic and thermal Energies -533.558654 Eh
Sum of electronic and thermal Enthalpies -533.557710 Eh
Sum of electronic and thermal Free Energies -533.607526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4582 2.1687 -0.9461 2.4100

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9782 -59.0038 -61.6296 1.9181 2.0892 -3.3454

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