GENERAL INFO

Title: 000111317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88539
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: -686.332632196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5130 -2.0170 0.4765 2.5660

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2720 -76.8160 -72.9758 -3.8607 -6.4873 2.6535

JOB |

Energies

Energy Value Units
SCF Done: -686.332632395 Eh
Zero-point correction 0.187882 Eh
Thermal correction to Energy 0.201383 Eh
Thermal correction to Enthalpy 0.202328 Eh
Thermal correction to Gibbs Free Energy 0.147704 Eh
Sum of electronic and zero-point Energies -686.144750 Eh
Sum of electronic and thermal Energies -686.131249 Eh
Sum of electronic and thermal Enthalpies -686.130305 Eh
Sum of electronic and thermal Free Energies -686.184928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8268 1.6403 -0.7454 2.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8716 -77.6094 -68.5528 1.2296 6.7002 1.9092

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