GENERAL INFO

Title: 000132336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 6 O 7
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: -1062.43447638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3569 -0.0017 0.0013 6.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0360 -103.8046 -123.5666 0.0093 -0.0105 -2.1833

JOB |

Energies

Energy Value Units
SCF Done: -1062.43447868 Eh
Zero-point correction 0.172651 Eh
Thermal correction to Energy 0.189144 Eh
Thermal correction to Enthalpy 0.190088 Eh
Thermal correction to Gibbs Free Energy 0.128121 Eh
Sum of electronic and zero-point Energies -1062.261828 Eh
Sum of electronic and thermal Energies -1062.245335 Eh
Sum of electronic and thermal Enthalpies -1062.244391 Eh
Sum of electronic and thermal Free Energies -1062.306358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3570 -0.0015 -0.0008 6.3570

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0341 -104.5160 -122.8547 -0.0079 -0.0100 4.2823

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