GENERAL INFO

Title: 000011138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -797.010615375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9103 1.9065 -0.0002 2.6989

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8452 -97.2345 -84.7267 0.1881 -0.0021 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -797.010608980 Eh
Zero-point correction 0.139367 Eh
Thermal correction to Energy 0.152624 Eh
Thermal correction to Enthalpy 0.153568 Eh
Thermal correction to Gibbs Free Energy 0.098200 Eh
Sum of electronic and zero-point Energies -796.871242 Eh
Sum of electronic and thermal Energies -796.857985 Eh
Sum of electronic and thermal Enthalpies -796.857041 Eh
Sum of electronic and thermal Free Energies -796.912409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8875 1.9292 0.0002 2.6990

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9198 -97.3151 -84.7266 0.1087 -0.0023 -0.0018

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