GENERAL INFO

Title: 000266577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165797
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: -536.041729390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3813 -1.0005 -0.7210 3.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5601 -53.6484 -59.4737 2.9239 -4.4180 -3.6241

JOB |

Energies

Energy Value Units
SCF Done: -536.041703236 Eh
Zero-point correction 0.181933 Eh
Thermal correction to Energy 0.192746 Eh
Thermal correction to Enthalpy 0.193690 Eh
Thermal correction to Gibbs Free Energy 0.145353 Eh
Sum of electronic and zero-point Energies -535.859770 Eh
Sum of electronic and thermal Energies -535.848958 Eh
Sum of electronic and thermal Enthalpies -535.848013 Eh
Sum of electronic and thermal Free Energies -535.896350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4220 -0.8418 0.7314 3.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1450 -52.6343 -60.2425 -3.6293 -3.2604 2.5474

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