GENERAL INFO

Title: 000102022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -685.141755252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6577 -4.9243 -0.7209 5.6419

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9408 -67.9400 -67.0807 3.6532 -3.6470 4.5404

JOB |

Energies

Energy Value Units
SCF Done: -685.141771923 Eh
Zero-point correction 0.165951 Eh
Thermal correction to Energy 0.177903 Eh
Thermal correction to Enthalpy 0.178847 Eh
Thermal correction to Gibbs Free Energy 0.128021 Eh
Sum of electronic and zero-point Energies -684.975821 Eh
Sum of electronic and thermal Energies -684.963869 Eh
Sum of electronic and thermal Enthalpies -684.962925 Eh
Sum of electronic and thermal Free Energies -685.013751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7790 -4.9027 -0.2710 5.6421

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6769 -67.9483 -68.7623 3.6570 -5.0805 4.9283

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