GENERAL INFO

Title: 000000841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1316
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: -611.198717991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5963 -0.4985 0.0238 3.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0190 -68.3823 -66.4405 1.5657 -5.6001 -0.8224

JOB |

Energies

Energy Value Units
SCF Done: -611.198744922 Eh
Zero-point correction 0.182626 Eh
Thermal correction to Energy 0.195683 Eh
Thermal correction to Enthalpy 0.196627 Eh
Thermal correction to Gibbs Free Energy 0.143297 Eh
Sum of electronic and zero-point Energies -611.016119 Eh
Sum of electronic and thermal Energies -611.003062 Eh
Sum of electronic and thermal Enthalpies -611.002118 Eh
Sum of electronic and thermal Free Energies -611.055448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5428 -0.5000 -0.6164 3.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5754 -65.0997 -68.5399 4.7252 0.6523 0.9928

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