GENERAL INFO

Title: 000011851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6882
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: -685.167187859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 3.4305 0.0002 3.4305

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9657 -68.9474 -73.5990 0.0023 -5.6283 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -685.167177870 Eh
Zero-point correction 0.164049 Eh
Thermal correction to Energy 0.178316 Eh
Thermal correction to Enthalpy 0.179260 Eh
Thermal correction to Gibbs Free Energy 0.121921 Eh
Sum of electronic and zero-point Energies -685.003129 Eh
Sum of electronic and thermal Energies -684.988862 Eh
Sum of electronic and thermal Enthalpies -684.987918 Eh
Sum of electronic and thermal Free Energies -685.045257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 3.4306 -0.0089 3.4306

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6965 -69.5791 -73.8684 -0.0134 -5.1298 -0.0096

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