GENERAL INFO

Title: 000282070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6INO2
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: -486.407214662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1720 -0.6353 -0.0189 0.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0168 -71.5062 -82.4694 -2.2889 0.2897 0.2690

JOB |

Energies

Energy Value Units
SCF Done: -486.407222876 Eh
Zero-point correction 0.119329 Eh
Thermal correction to Energy 0.129219 Eh
Thermal correction to Enthalpy 0.130163 Eh
Thermal correction to Gibbs Free Energy 0.082361 Eh
Sum of electronic and zero-point Energies -486.287894 Eh
Sum of electronic and thermal Energies -486.278004 Eh
Sum of electronic and thermal Enthalpies -486.277060 Eh
Sum of electronic and thermal Free Energies -486.324861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3346 0.5674 0.0029 0.6587

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9883 -72.4089 -82.4863 2.6499 -0.0173 -0.0031

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