GENERAL INFO

Title: 000104319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83145
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: -685.161285078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 2.5978 -0.0116 2.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0301 -69.6362 -69.9311 -0.0230 0.4482 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -685.161275622 Eh
Zero-point correction 0.164062 Eh
Thermal correction to Energy 0.178266 Eh
Thermal correction to Enthalpy 0.179210 Eh
Thermal correction to Gibbs Free Energy 0.116012 Eh
Sum of electronic and zero-point Energies -684.997213 Eh
Sum of electronic and thermal Energies -684.983009 Eh
Sum of electronic and thermal Enthalpies -684.982065 Eh
Sum of electronic and thermal Free Energies -685.045263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 2.5980 -0.0057 2.5980

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8931 -69.4736 -70.0679 -0.0209 2.1696 0.0034

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