GENERAL INFO

Title: 000000626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2443
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: -686.358426657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9236 1.1836 0.3299 3.1713

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6887 -75.3037 -66.1648 -7.8768 -3.2474 -4.4394

JOB |

Energies

Energy Value Units
SCF Done: -686.358362744 Eh
Zero-point correction 0.188299 Eh
Thermal correction to Energy 0.202090 Eh
Thermal correction to Enthalpy 0.203034 Eh
Thermal correction to Gibbs Free Energy 0.146510 Eh
Sum of electronic and zero-point Energies -686.170064 Eh
Sum of electronic and thermal Energies -686.156273 Eh
Sum of electronic and thermal Enthalpies -686.155329 Eh
Sum of electronic and thermal Free Energies -686.211853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9360 0.9082 -0.7833 3.1715

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5334 -75.7427 -66.5386 8.7731 -1.2792 4.5746

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