GENERAL INFO

Title: 000020251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14981
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: -556.298550720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6198 1.4463 -1.8071 2.3962

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5269 -102.5511 -105.7831 -7.5814 -6.8430 -0.1166

JOB |

Energies

Energy Value Units
SCF Done: -556.298551929 Eh
Zero-point correction 0.122109 Eh
Thermal correction to Energy 0.135792 Eh
Thermal correction to Enthalpy 0.136736 Eh
Thermal correction to Gibbs Free Energy 0.078026 Eh
Sum of electronic and zero-point Energies -556.176443 Eh
Sum of electronic and thermal Energies -556.162760 Eh
Sum of electronic and thermal Enthalpies -556.161816 Eh
Sum of electronic and thermal Free Energies -556.220526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3424 -0.5977 1.8925 2.3960

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3348 -95.0129 -105.1990 -9.1864 -0.1887 -5.0866

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