GENERAL INFO

Title: 000084313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54949
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: -612.212674313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1596 2.9255 -0.0938 2.9313

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2801 -74.2360 -76.4763 0.7993 -0.1190 -0.1342

JOB |

Energies

Energy Value Units
SCF Done: -612.212693862 Eh
Zero-point correction 0.191834 Eh
Thermal correction to Energy 0.203722 Eh
Thermal correction to Enthalpy 0.204666 Eh
Thermal correction to Gibbs Free Energy 0.154517 Eh
Sum of electronic and zero-point Energies -612.020860 Eh
Sum of electronic and thermal Energies -612.008972 Eh
Sum of electronic and thermal Enthalpies -612.008028 Eh
Sum of electronic and thermal Free Energies -612.058177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0382 2.9310 -0.0160 2.9313

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2425 -74.0396 -76.4742 0.1351 0.3888 0.0910

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