GENERAL INFO

Title: 000065442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38504
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: -574.104242374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6760 0.2230 -1.8098 3.2383

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0989 -68.7337 -68.5470 12.5940 -0.4282 -0.5598

JOB |

Energies

Energy Value Units
SCF Done: -574.104229067 Eh
Zero-point correction 0.183926 Eh
Thermal correction to Energy 0.196978 Eh
Thermal correction to Enthalpy 0.197922 Eh
Thermal correction to Gibbs Free Energy 0.143027 Eh
Sum of electronic and zero-point Energies -573.920304 Eh
Sum of electronic and thermal Energies -573.907251 Eh
Sum of electronic and thermal Enthalpies -573.906307 Eh
Sum of electronic and thermal Free Energies -573.961202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6644 -0.0684 -1.8393 3.2383

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5843 -69.0518 -68.3332 12.3373 1.3361 0.6640

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