GENERAL INFO

Title: 000278584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12O4
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: -536.072379210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2167 1.2850 -0.2338 3.4717

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2397 -58.7910 -61.1759 -6.6570 3.4936 0.1606

JOB |

Energies

Energy Value Units
SCF Done: -536.072359197 Eh
Zero-point correction 0.182302 Eh
Thermal correction to Energy 0.192772 Eh
Thermal correction to Enthalpy 0.193716 Eh
Thermal correction to Gibbs Free Energy 0.147396 Eh
Sum of electronic and zero-point Energies -535.890057 Eh
Sum of electronic and thermal Energies -535.879587 Eh
Sum of electronic and thermal Enthalpies -535.878643 Eh
Sum of electronic and thermal Free Energies -535.924964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1218 -1.4602 -0.4175 3.4716

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4608 -57.9032 -60.8351 -6.5899 -3.2770 0.3467

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