GENERAL INFO

Title: 000097833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -724.360721252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1395 1.4699 -0.5109 3.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0818 -86.9857 -73.0505 -0.9495 0.3627 6.8296

JOB |

Energies

Energy Value Units
SCF Done: -724.360746071 Eh
Zero-point correction 0.195437 Eh
Thermal correction to Energy 0.208113 Eh
Thermal correction to Enthalpy 0.209057 Eh
Thermal correction to Gibbs Free Energy 0.158025 Eh
Sum of electronic and zero-point Energies -724.165309 Eh
Sum of electronic and thermal Energies -724.152633 Eh
Sum of electronic and thermal Enthalpies -724.151689 Eh
Sum of electronic and thermal Free Energies -724.202721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9408 -1.8754 -0.3366 3.5041

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5465 -85.1388 -75.0663 -0.8135 -1.9497 -8.2195

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