GENERAL INFO

Title: 000193092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116227
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: -612.204591384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4310 3.6680 -3.0114 4.9569

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9607 -85.0595 -70.4075 5.9255 5.8833 1.5242

JOB |

Energies

Energy Value Units
SCF Done: -612.204613749 Eh
Zero-point correction 0.190570 Eh
Thermal correction to Energy 0.203588 Eh
Thermal correction to Enthalpy 0.204533 Eh
Thermal correction to Gibbs Free Energy 0.150246 Eh
Sum of electronic and zero-point Energies -612.014044 Eh
Sum of electronic and thermal Energies -612.001025 Eh
Sum of electronic and thermal Enthalpies -612.000081 Eh
Sum of electronic and thermal Free Energies -612.054368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4070 -4.3864 -2.2722 4.9567

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2467 -81.0905 -71.8511 10.5089 -6.3861 0.7667

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