GENERAL INFO

Title: 000148652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 5
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: -611.186475161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4286 0.9539 -0.3950 1.7626

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7029 -63.6209 -61.7977 0.5851 3.8473 4.5006

JOB |

Energies

Energy Value Units
SCF Done: -611.186394488 Eh
Zero-point correction 0.185139 Eh
Thermal correction to Energy 0.196111 Eh
Thermal correction to Enthalpy 0.197055 Eh
Thermal correction to Gibbs Free Energy 0.149195 Eh
Sum of electronic and zero-point Energies -611.001256 Eh
Sum of electronic and thermal Energies -610.990283 Eh
Sum of electronic and thermal Enthalpies -610.989339 Eh
Sum of electronic and thermal Free Energies -611.037199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5159 0.8427 -0.3135 1.7625

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5419 -65.5489 -60.8925 1.6982 5.7770 3.2047

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