GENERAL INFO

Title: 000101554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 5
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: -611.184743137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5481 -1.9902 -1.4807 2.5405

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8760 -69.1284 -63.4340 4.4306 -1.3093 4.2637

JOB |

Energies

Energy Value Units
SCF Done: -611.184748663 Eh
Zero-point correction 0.185599 Eh
Thermal correction to Energy 0.197510 Eh
Thermal correction to Enthalpy 0.198454 Eh
Thermal correction to Gibbs Free Energy 0.148430 Eh
Sum of electronic and zero-point Energies -610.999150 Eh
Sum of electronic and thermal Energies -610.987239 Eh
Sum of electronic and thermal Enthalpies -610.986295 Eh
Sum of electronic and thermal Free Energies -611.036318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5017 -2.0155 -1.4630 2.5405

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8576 -68.9880 -63.6849 4.3748 -1.3772 4.3779

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