GENERAL INFO

Title: 000137758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70742
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: -682.770521488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 -0.0935 2.4422 2.4440

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0248 -72.0407 -75.6724 -12.3538 -0.5272 0.1834

JOB |

Energies

Energy Value Units
SCF Done: -682.770533076 Eh
Zero-point correction 0.122341 Eh
Thermal correction to Energy 0.132941 Eh
Thermal correction to Enthalpy 0.133885 Eh
Thermal correction to Gibbs Free Energy 0.085385 Eh
Sum of electronic and zero-point Energies -682.648192 Eh
Sum of electronic and thermal Energies -682.637592 Eh
Sum of electronic and thermal Enthalpies -682.636648 Eh
Sum of electronic and thermal Free Energies -682.685148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 -0.0018 2.4440 2.4440

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0789 -72.9774 -75.8206 -12.1355 -0.0388 0.0158

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