GENERAL INFO

Title: 000188068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 3
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: -460.856620268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5317 2.1882 -0.7529 2.3744

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8973 -60.1047 -54.9343 5.0310 1.5192 1.9111

JOB |

Energies

Energy Value Units
SCF Done: -460.856556159 Eh
Zero-point correction 0.177361 Eh
Thermal correction to Energy 0.186870 Eh
Thermal correction to Enthalpy 0.187814 Eh
Thermal correction to Gibbs Free Energy 0.143258 Eh
Sum of electronic and zero-point Energies -460.679195 Eh
Sum of electronic and thermal Energies -460.669686 Eh
Sum of electronic and thermal Enthalpies -460.668742 Eh
Sum of electronic and thermal Free Energies -460.713299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4840 -2.1878 0.7854 2.3743

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9061 -61.2758 -54.4731 1.9263 -2.9623 0.9736

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