GENERAL INFO

Title: 000053598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 I 2 O 3
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: -556.291725034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6737 3.6651 0.0877 4.0301

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2909 -101.2166 -106.7171 8.6185 0.5676 0.5425

JOB |

Energies

Energy Value Units
SCF Done: -556.291620260 Eh
Zero-point correction 0.122475 Eh
Thermal correction to Energy 0.135796 Eh
Thermal correction to Enthalpy 0.136741 Eh
Thermal correction to Gibbs Free Energy 0.077256 Eh
Sum of electronic and zero-point Energies -556.169145 Eh
Sum of electronic and thermal Energies -556.155824 Eh
Sum of electronic and thermal Enthalpies -556.154880 Eh
Sum of electronic and thermal Free Energies -556.214364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9771 -3.9122 0.0117 4.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3134 -91.1977 -106.7493 14.2298 -0.0428 -0.0002

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