GENERAL INFO

Title: 000103023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83877
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: -611.186519664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7466 -0.6609 -0.4462 3.8305

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8881 -59.8219 -63.8375 -3.3795 -6.6297 0.0222

JOB |

Energies

Energy Value Units
SCF Done: -611.186573359 Eh
Zero-point correction 0.185967 Eh
Thermal correction to Energy 0.197732 Eh
Thermal correction to Enthalpy 0.198676 Eh
Thermal correction to Gibbs Free Energy 0.148400 Eh
Sum of electronic and zero-point Energies -611.000606 Eh
Sum of electronic and thermal Energies -610.988841 Eh
Sum of electronic and thermal Enthalpies -610.987897 Eh
Sum of electronic and thermal Free Energies -611.038173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7524 0.6482 -0.4210 3.8312

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3176 -60.0366 -63.5506 -4.6231 5.8183 0.5137

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