GENERAL INFO

Title: 000185698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 6
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: -686.335592396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5161 1.9111 1.7616 5.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8789 -73.5202 -72.4045 -3.9571 7.3049 4.1951

JOB |

Energies

Energy Value Units
SCF Done: -686.335545283 Eh
Zero-point correction 0.190275 Eh
Thermal correction to Energy 0.202869 Eh
Thermal correction to Enthalpy 0.203814 Eh
Thermal correction to Gibbs Free Energy 0.151976 Eh
Sum of electronic and zero-point Energies -686.145270 Eh
Sum of electronic and thermal Energies -686.132676 Eh
Sum of electronic and thermal Enthalpies -686.131732 Eh
Sum of electronic and thermal Free Energies -686.183569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1523 3.8188 1.6218 5.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5336 -69.3733 -73.2512 -2.8034 8.7653 0.4691

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