GENERAL INFO

Title: 000084993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54532
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: -612.195216152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3871 0.3347 0.1652 1.4364

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9812 -81.6001 -71.2068 -2.0569 -1.3298 -2.1738

JOB |

Energies

Energy Value Units
SCF Done: -612.195215995 Eh
Zero-point correction 0.189650 Eh
Thermal correction to Energy 0.203408 Eh
Thermal correction to Enthalpy 0.204352 Eh
Thermal correction to Gibbs Free Energy 0.147308 Eh
Sum of electronic and zero-point Energies -612.005566 Eh
Sum of electronic and thermal Energies -611.991808 Eh
Sum of electronic and thermal Enthalpies -611.990864 Eh
Sum of electronic and thermal Free Energies -612.047908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3871 0.3321 -0.1698 1.4364

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2900 -81.6175 -71.1965 1.9505 -1.3789 2.1732

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