GENERAL INFO

Title: 000102448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82034
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: -685.183896380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1973 -2.3474 -1.7526 3.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1766 -72.0127 -71.4865 0.1382 -5.0936 2.8648

JOB |

Energies

Energy Value Units
SCF Done: -685.183909312 Eh
Zero-point correction 0.164470 Eh
Thermal correction to Energy 0.178289 Eh
Thermal correction to Enthalpy 0.179233 Eh
Thermal correction to Gibbs Free Energy 0.122625 Eh
Sum of electronic and zero-point Energies -685.019440 Eh
Sum of electronic and thermal Energies -685.005621 Eh
Sum of electronic and thermal Enthalpies -685.004676 Eh
Sum of electronic and thermal Free Energies -685.061285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2097 -2.4361 -1.6100 3.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2282 -72.1083 -71.6881 -0.5784 -4.8857 2.9286

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