GENERAL INFO

Title: 000165863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103722
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: -686.331273375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2993 0.8342 0.5687 1.6454

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9760 -70.8258 -77.7343 -5.0966 1.7464 -2.8977

JOB |

Energies

Energy Value Units
SCF Done: -686.331282836 Eh
Zero-point correction 0.187751 Eh
Thermal correction to Energy 0.201397 Eh
Thermal correction to Enthalpy 0.202341 Eh
Thermal correction to Gibbs Free Energy 0.147025 Eh
Sum of electronic and zero-point Energies -686.143532 Eh
Sum of electronic and thermal Energies -686.129886 Eh
Sum of electronic and thermal Enthalpies -686.128942 Eh
Sum of electronic and thermal Free Energies -686.184257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2706 -1.0271 -0.1956 1.6455

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8743 -76.6110 -71.3740 -2.3935 -4.3480 4.0186

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