GENERAL INFO

Title: 000193325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 7
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: -761.501098845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3536 0.2581 -0.4422 2.4086

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5540 -72.3462 -81.0377 -10.6423 2.4362 -0.9943

JOB |

Energies

Energy Value Units
SCF Done: -761.501116985 Eh
Zero-point correction 0.192493 Eh
Thermal correction to Energy 0.207343 Eh
Thermal correction to Enthalpy 0.208287 Eh
Thermal correction to Gibbs Free Energy 0.150227 Eh
Sum of electronic and zero-point Energies -761.308624 Eh
Sum of electronic and thermal Energies -761.293774 Eh
Sum of electronic and thermal Enthalpies -761.292830 Eh
Sum of electronic and thermal Free Energies -761.350890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3374 0.5703 -0.1084 2.4084

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4165 -79.7882 -74.0933 5.8423 -9.2916 -3.2261

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