GENERAL INFO

Title: 000012495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 I 1 N 1 O 2
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: -447.035010387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0315 0.0000 -0.0008 4.0315

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7540 -66.1667 -73.3875 0.0001 0.0027 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -447.035010387 Eh
Zero-point correction 0.089632 Eh
Thermal correction to Energy 0.098253 Eh
Thermal correction to Enthalpy 0.099198 Eh
Thermal correction to Gibbs Free Energy 0.053481 Eh
Sum of electronic and zero-point Energies -446.945379 Eh
Sum of electronic and thermal Energies -446.936757 Eh
Sum of electronic and thermal Enthalpies -446.935813 Eh
Sum of electronic and thermal Free Energies -446.981529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0314 0.0000 0.0008 4.0314

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6199 -66.1667 -73.3875 0.0002 0.0037 0.0004

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