GENERAL INFO

Title: 000069102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -682.777245958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5692 -60.5795 -71.7465 -0.0096 0.0006 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -682.777236548 Eh
Zero-point correction 0.121160 Eh
Thermal correction to Energy 0.133237 Eh
Thermal correction to Enthalpy 0.134182 Eh
Thermal correction to Gibbs Free Energy 0.084730 Eh
Sum of electronic and zero-point Energies -682.656076 Eh
Sum of electronic and thermal Energies -682.643999 Eh
Sum of electronic and thermal Enthalpies -682.643055 Eh
Sum of electronic and thermal Free Energies -682.692506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5840 -60.5661 -71.7458 -0.0055 0.0002 -0.0007

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