GENERAL INFO

Title: 000137431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -574.165586549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2966 1.2934 -1.8965 2.3147

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8671 -64.1957 -67.0467 -1.3806 -2.3075 3.8092

JOB |

Energies

Energy Value Units
SCF Done: -574.165554956 Eh
Zero-point correction 0.184486 Eh
Thermal correction to Energy 0.197228 Eh
Thermal correction to Enthalpy 0.198173 Eh
Thermal correction to Gibbs Free Energy 0.145375 Eh
Sum of electronic and zero-point Energies -573.981069 Eh
Sum of electronic and thermal Energies -573.968326 Eh
Sum of electronic and thermal Enthalpies -573.967382 Eh
Sum of electronic and thermal Free Energies -574.020179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3773 2.0396 -1.0276 2.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7929 -68.3527 -63.1920 -0.0146 -2.8948 3.1297

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