GENERAL INFO

Title: 000171673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -612.198705037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5046 -0.2073 0.1131 1.5230

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8403 -80.4915 -71.6843 -1.8355 0.4019 3.5788

JOB |

Energies

Energy Value Units
SCF Done: -612.198675105 Eh
Zero-point correction 0.189898 Eh
Thermal correction to Energy 0.203569 Eh
Thermal correction to Enthalpy 0.204513 Eh
Thermal correction to Gibbs Free Energy 0.148073 Eh
Sum of electronic and zero-point Energies -612.008777 Eh
Sum of electronic and thermal Energies -611.995106 Eh
Sum of electronic and thermal Enthalpies -611.994162 Eh
Sum of electronic and thermal Free Energies -612.050602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5079 0.2079 0.0521 1.5230

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0387 -81.3498 -70.8609 -1.5512 0.2977 -2.2472

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