GENERAL INFO

Title: 000283839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O6
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: -724.393648459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3189 2.0804 -0.5844 2.1843

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9694 -78.2288 -82.5625 -2.2430 5.2858 -2.5315

JOB |

Energies

Energy Value Units
SCF Done: -724.393652399 Eh
Zero-point correction 0.194883 Eh
Thermal correction to Energy 0.208944 Eh
Thermal correction to Enthalpy 0.209888 Eh
Thermal correction to Gibbs Free Energy 0.153273 Eh
Sum of electronic and zero-point Energies -724.198770 Eh
Sum of electronic and thermal Energies -724.184708 Eh
Sum of electronic and thermal Enthalpies -724.183764 Eh
Sum of electronic and thermal Free Energies -724.240380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1810 -2.0426 0.7540 2.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8732 -76.5904 -80.3625 4.6421 -7.1630 -4.9601

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