GENERAL INFO

Title: 000080547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 I 1 O 4
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: -619.454464799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2229 2.6398 1.5364 3.0625

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1742 -82.5909 -93.2324 -1.9900 -5.0239 -5.9467

JOB |

Energies

Energy Value Units
SCF Done: -619.454535277 Eh
Zero-point correction 0.114900 Eh
Thermal correction to Energy 0.126937 Eh
Thermal correction to Enthalpy 0.127881 Eh
Thermal correction to Gibbs Free Energy 0.073932 Eh
Sum of electronic and zero-point Energies -619.339636 Eh
Sum of electronic and thermal Energies -619.327599 Eh
Sum of electronic and thermal Enthalpies -619.326654 Eh
Sum of electronic and thermal Free Energies -619.380604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1078 -2.6795 1.4793 3.0627

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9425 -82.8879 -93.6670 -5.1906 5.5393 6.6576

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