GENERAL INFO

Title: 000022966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -873.102349901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2396 -0.0347 0.0549 3.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0711 -108.2601 -95.7975 -15.5453 0.4612 0.0370

JOB |

Energies

Energy Value Units
SCF Done: -873.102351962 Eh
Zero-point correction 0.150784 Eh
Thermal correction to Energy 0.164782 Eh
Thermal correction to Enthalpy 0.165726 Eh
Thermal correction to Gibbs Free Energy 0.108350 Eh
Sum of electronic and zero-point Energies -872.951568 Eh
Sum of electronic and thermal Energies -872.937570 Eh
Sum of electronic and thermal Enthalpies -872.936626 Eh
Sum of electronic and thermal Free Energies -872.994002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2399 0.0438 0.0000 3.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1167 -108.1786 -95.8027 -15.6617 0.0095 0.0112

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