GENERAL INFO

Title: 000011850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -687.529900523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0940 1.2636 0.8103 4.3605

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0765 -69.2030 -73.5727 -14.0477 0.0334 -3.4834

JOB |

Energies

Energy Value Units
SCF Done: -687.529913677 Eh
Zero-point correction 0.210479 Eh
Thermal correction to Energy 0.225157 Eh
Thermal correction to Enthalpy 0.226101 Eh
Thermal correction to Gibbs Free Energy 0.168863 Eh
Sum of electronic and zero-point Energies -687.319434 Eh
Sum of electronic and thermal Energies -687.304757 Eh
Sum of electronic and thermal Enthalpies -687.303813 Eh
Sum of electronic and thermal Free Energies -687.361051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1239 -0.2430 1.3961 4.3606

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4656 -68.2543 -75.2311 -10.2617 10.0190 -1.9121

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