GENERAL INFO

Title: 000000309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5159
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: -682.809207937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5130 -0.4396 1.5476 1.6887

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9966 -70.7715 -74.4248 0.8958 1.1352 5.3027

JOB |

Energies

Energy Value Units
SCF Done: -682.809213264 Eh
Zero-point correction 0.120437 Eh
Thermal correction to Energy 0.132487 Eh
Thermal correction to Enthalpy 0.133431 Eh
Thermal correction to Gibbs Free Energy 0.080213 Eh
Sum of electronic and zero-point Energies -682.688776 Eh
Sum of electronic and thermal Energies -682.676727 Eh
Sum of electronic and thermal Enthalpies -682.675782 Eh
Sum of electronic and thermal Free Energies -682.729000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5020 -0.5679 -1.5092 1.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7528 -71.6707 -72.7450 -3.2736 1.8036 -5.9236

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