GENERAL INFO

Title: 000110897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88780
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: -612.213741485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6530 0.9062 3.0031 4.8149

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1354 -75.3560 -69.3946 -9.8131 -8.9188 -3.3472

JOB |

Energies

Energy Value Units
SCF Done: -612.213674681 Eh
Zero-point correction 0.192552 Eh
Thermal correction to Energy 0.205015 Eh
Thermal correction to Enthalpy 0.205960 Eh
Thermal correction to Gibbs Free Energy 0.152316 Eh
Sum of electronic and zero-point Energies -612.021122 Eh
Sum of electronic and thermal Energies -612.008659 Eh
Sum of electronic and thermal Enthalpies -612.007715 Eh
Sum of electronic and thermal Free Energies -612.061359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5560 0.8780 3.1256 4.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6746 -76.0344 -70.5056 -9.1172 -9.7121 -4.8202

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