GENERAL INFO

Title: 000103578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83613
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: -612.169919872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0503 3.7653 -0.1763 6.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5156 -79.9064 -68.7872 1.1221 2.0336 1.4872

JOB |

Energies

Energy Value Units
SCF Done: -612.169887165 Eh
Zero-point correction 0.188952 Eh
Thermal correction to Energy 0.202455 Eh
Thermal correction to Enthalpy 0.203399 Eh
Thermal correction to Gibbs Free Energy 0.149831 Eh
Sum of electronic and zero-point Energies -611.980935 Eh
Sum of electronic and thermal Energies -611.967432 Eh
Sum of electronic and thermal Enthalpies -611.966488 Eh
Sum of electronic and thermal Free Energies -612.020056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0982 -3.7018 -0.1408 6.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8780 -80.5480 -68.5719 -0.7246 -1.9080 0.7240

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