GENERAL INFO

Title: 000005984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3941
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: -686.325772623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9287 3.1436 1.3927 6.0095

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0514 -74.5359 -70.1745 -11.7449 -7.3857 3.3439

JOB |

Energies

Energy Value Units
SCF Done: -686.325727141 Eh
Zero-point correction 0.185736 Eh
Thermal correction to Energy 0.200507 Eh
Thermal correction to Enthalpy 0.201452 Eh
Thermal correction to Gibbs Free Energy 0.142789 Eh
Sum of electronic and zero-point Energies -686.139991 Eh
Sum of electronic and thermal Energies -686.125220 Eh
Sum of electronic and thermal Enthalpies -686.124276 Eh
Sum of electronic and thermal Free Energies -686.182938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8810 -2.5145 2.4426 6.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0484 -76.9360 -68.3254 -8.1405 9.9436 -1.1606

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