GENERAL INFO

Title: 000152195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98929
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: -686.365690468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1472 -1.0862 1.6984 2.3196

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2839 -81.2659 -66.1067 -8.2717 -4.4842 5.2499

JOB |

Energies

Energy Value Units
SCF Done: -686.365724840 Eh
Zero-point correction 0.189542 Eh
Thermal correction to Energy 0.202728 Eh
Thermal correction to Enthalpy 0.203673 Eh
Thermal correction to Gibbs Free Energy 0.149933 Eh
Sum of electronic and zero-point Energies -686.176183 Eh
Sum of electronic and thermal Energies -686.162996 Eh
Sum of electronic and thermal Enthalpies -686.162052 Eh
Sum of electronic and thermal Free Energies -686.215792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9614 0.3172 2.0869 2.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2982 -79.7006 -70.9994 -8.3462 2.0264 -7.0948

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