GENERAL INFO

Title: 000099513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63442
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: -685.134240184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0334 1.4529 -0.1223 1.4584

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8369 -67.3150 -74.3108 -0.8948 -4.1677 -0.6123

JOB |

Energies

Energy Value Units
SCF Done: -685.134272737 Eh
Zero-point correction 0.162935 Eh
Thermal correction to Energy 0.176682 Eh
Thermal correction to Enthalpy 0.177626 Eh
Thermal correction to Gibbs Free Energy 0.122122 Eh
Sum of electronic and zero-point Energies -684.971337 Eh
Sum of electronic and thermal Energies -684.957591 Eh
Sum of electronic and thermal Enthalpies -684.956647 Eh
Sum of electronic and thermal Free Energies -685.012151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 0.0025 1.4584 1.4584

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0495 -74.1614 -67.8846 3.7276 -0.0397 -0.0239

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