GENERAL INFO

Title: 000009305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 I 2 N 1 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: -650.847553771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1280 0.6917 0.4361 3.2331

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5260 -112.6819 -116.9310 7.6544 -3.8799 2.8595

JOB |

Energies

Energy Value Units
SCF Done: -650.847543631 Eh
Zero-point correction 0.167211 Eh
Thermal correction to Energy 0.183306 Eh
Thermal correction to Enthalpy 0.184251 Eh
Thermal correction to Gibbs Free Energy 0.119075 Eh
Sum of electronic and zero-point Energies -650.680333 Eh
Sum of electronic and thermal Energies -650.664237 Eh
Sum of electronic and thermal Enthalpies -650.663293 Eh
Sum of electronic and thermal Free Energies -650.728468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0334 -0.8726 0.6973 3.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6370 -105.2338 -115.4601 9.6062 -4.1751 1.2160

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