GENERAL INFO

Title: 000000627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2442
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: -685.170452215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6765 -1.4895 1.5287 3.4234

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1382 -76.7943 -72.2208 -3.4815 -5.0240 -0.8156

JOB |

Energies

Energy Value Units
SCF Done: -685.170410754 Eh
Zero-point correction 0.165625 Eh
Thermal correction to Energy 0.178535 Eh
Thermal correction to Enthalpy 0.179479 Eh
Thermal correction to Gibbs Free Energy 0.125297 Eh
Sum of electronic and zero-point Energies -685.004786 Eh
Sum of electronic and thermal Energies -684.991876 Eh
Sum of electronic and thermal Enthalpies -684.990932 Eh
Sum of electronic and thermal Free Energies -685.045114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8726 -1.3255 -1.3081 3.4235

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2087 -76.3915 -72.0828 3.4534 -5.7372 1.4096

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