GENERAL INFO

Title: 000160256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102190
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: -612.174904311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8553 -4.4842 1.3191 6.0590

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7889 -87.3494 -67.9892 -4.7016 -1.2665 -1.5420

JOB |

Energies

Energy Value Units
SCF Done: -612.174944747 Eh
Zero-point correction 0.190002 Eh
Thermal correction to Energy 0.203076 Eh
Thermal correction to Enthalpy 0.204020 Eh
Thermal correction to Gibbs Free Energy 0.151376 Eh
Sum of electronic and zero-point Energies -611.984942 Eh
Sum of electronic and thermal Energies -611.971869 Eh
Sum of electronic and thermal Enthalpies -611.970924 Eh
Sum of electronic and thermal Free Energies -612.023568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2684 -4.2767 0.4468 6.0588

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0535 -87.1664 -68.8160 -2.1733 -1.5997 -4.9089

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