GENERAL INFO

Title: 000111112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -686.331812595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6514 1.4378 -0.5662 2.2616

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5469 -71.9157 -76.2256 5.2088 -3.0276 -1.5271

JOB |

Energies

Energy Value Units
SCF Done: -686.331731166 Eh
Zero-point correction 0.187689 Eh
Thermal correction to Energy 0.201190 Eh
Thermal correction to Enthalpy 0.202134 Eh
Thermal correction to Gibbs Free Energy 0.146839 Eh
Sum of electronic and zero-point Energies -686.144043 Eh
Sum of electronic and thermal Energies -686.130542 Eh
Sum of electronic and thermal Enthalpies -686.129597 Eh
Sum of electronic and thermal Free Energies -686.184892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5633 -1.5649 0.4719 2.2618

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7108 -71.7787 -76.0946 5.4065 -0.6073 -1.7301

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