GENERAL INFO

Title: 000016249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10882
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: -533.703456948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8942 0.0007 -2.6389 3.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5920 -79.0869 -54.2099 -0.0057 -1.0945 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -533.703454332 Eh
Zero-point correction 0.134374 Eh
Thermal correction to Energy 0.144327 Eh
Thermal correction to Enthalpy 0.145271 Eh
Thermal correction to Gibbs Free Energy 0.099357 Eh
Sum of electronic and zero-point Energies -533.569080 Eh
Sum of electronic and thermal Energies -533.559127 Eh
Sum of electronic and thermal Enthalpies -533.558183 Eh
Sum of electronic and thermal Free Energies -533.604097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8632 -0.0003 2.6725 3.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9776 -79.0870 -54.2860 0.0023 1.3060 -0.0035

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