GENERAL INFO

Title: 000224708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12INO2
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: -566.084549205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9747 -0.2282 -0.3812 1.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8130 -89.1834 -93.0439 -10.7779 -3.0269 2.2462

JOB |

Energies

Energy Value Units
SCF Done: -566.084488591 Eh
Zero-point correction 0.194769 Eh
Thermal correction to Energy 0.209775 Eh
Thermal correction to Enthalpy 0.210719 Eh
Thermal correction to Gibbs Free Energy 0.148997 Eh
Sum of electronic and zero-point Energies -565.889719 Eh
Sum of electronic and thermal Energies -565.874713 Eh
Sum of electronic and thermal Enthalpies -565.873769 Eh
Sum of electronic and thermal Free Energies -565.935492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8827 0.5293 0.2971 1.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5124 -81.9198 -93.6264 11.6804 0.2196 1.4290

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