GENERAL INFO

Title: 000012292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6477
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: -574.166826292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9869 1.0091 2.2736 2.6761

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0194 -63.9362 -69.9687 3.4469 1.9261 -5.6874

JOB |

Energies

Energy Value Units
SCF Done: -574.166845516 Eh
Zero-point correction 0.185527 Eh
Thermal correction to Energy 0.198063 Eh
Thermal correction to Enthalpy 0.199007 Eh
Thermal correction to Gibbs Free Energy 0.143950 Eh
Sum of electronic and zero-point Energies -573.981319 Eh
Sum of electronic and thermal Energies -573.968782 Eh
Sum of electronic and thermal Enthalpies -573.967838 Eh
Sum of electronic and thermal Free Energies -574.022895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9791 -1.0926 -2.2382 2.6761

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1013 -64.2834 -69.6501 -3.4775 -1.8216 -5.9334

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