GENERAL INFO

Title: 000122507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91893
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: -612.184137482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6599 -2.6833 -1.9172 6.5506

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8469 -75.4227 -72.9309 -6.0003 5.1127 -0.7898

JOB |

Energies

Energy Value Units
SCF Done: -612.184093203 Eh
Zero-point correction 0.188489 Eh
Thermal correction to Energy 0.201391 Eh
Thermal correction to Enthalpy 0.202335 Eh
Thermal correction to Gibbs Free Energy 0.149393 Eh
Sum of electronic and zero-point Energies -611.995604 Eh
Sum of electronic and thermal Energies -611.982702 Eh
Sum of electronic and thermal Enthalpies -611.981758 Eh
Sum of electronic and thermal Free Energies -612.034700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5227 -3.4290 0.8071 6.5506

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1028 -75.8685 -74.0328 2.4907 6.6195 -0.9279

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