GENERAL INFO

Title: 000094767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61536
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: -611.174766465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6605 -0.6628 -4.4797 5.8229

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3845 -66.5714 -62.4714 -1.5015 1.7517 -1.5030

JOB |

Energies

Energy Value Units
SCF Done: -611.174763823 Eh
Zero-point correction 0.184654 Eh
Thermal correction to Energy 0.196712 Eh
Thermal correction to Enthalpy 0.197656 Eh
Thermal correction to Gibbs Free Energy 0.147105 Eh
Sum of electronic and zero-point Energies -610.990109 Eh
Sum of electronic and thermal Energies -610.978052 Eh
Sum of electronic and thermal Enthalpies -610.977108 Eh
Sum of electronic and thermal Free Energies -611.027659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6658 -0.3623 -4.5097 5.8229

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3302 -66.4890 -62.7798 -1.7481 1.8063 -1.5947

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