GENERAL INFO

Title: 000074759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41896
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: -556.316180291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7998 0.3383 0.4262 1.8803

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5943 -104.8222 -102.9001 9.5497 -1.3044 -1.1179

JOB |

Energies

Energy Value Units
SCF Done: -556.316169659 Eh
Zero-point correction 0.122742 Eh
Thermal correction to Energy 0.136058 Eh
Thermal correction to Enthalpy 0.137002 Eh
Thermal correction to Gibbs Free Energy 0.077582 Eh
Sum of electronic and zero-point Energies -556.193427 Eh
Sum of electronic and thermal Energies -556.180112 Eh
Sum of electronic and thermal Enthalpies -556.179168 Eh
Sum of electronic and thermal Free Energies -556.238588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8746 1.6213 0.3795 1.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1471 -87.8440 -103.2206 -3.4598 -0.8101 0.3165

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