GENERAL INFO

Title: 000167792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103280
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: -686.324405981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1470 -2.5507 -1.2836 3.0772

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3239 -66.4142 -75.2588 -11.0699 -4.3653 0.5611

JOB |

Energies

Energy Value Units
SCF Done: -686.324423280 Eh
Zero-point correction 0.187213 Eh
Thermal correction to Energy 0.200941 Eh
Thermal correction to Enthalpy 0.201885 Eh
Thermal correction to Gibbs Free Energy 0.146792 Eh
Sum of electronic and zero-point Energies -686.137211 Eh
Sum of electronic and thermal Energies -686.123482 Eh
Sum of electronic and thermal Enthalpies -686.122538 Eh
Sum of electronic and thermal Free Energies -686.177632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2871 -2.1046 -1.8394 3.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3284 -67.5712 -74.9507 -9.6298 -7.6194 2.2386

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