GENERAL INFO

Title: 000024349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 I 1 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: -600.766311580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5975 -3.6038 -0.8633 3.7536

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8312 -85.7863 -85.0501 7.2729 -1.6095 4.2103

JOB |

Energies

Energy Value Units
SCF Done: -600.766275583 Eh
Zero-point correction 0.149222 Eh
Thermal correction to Energy 0.162425 Eh
Thermal correction to Enthalpy 0.163370 Eh
Thermal correction to Gibbs Free Energy 0.106601 Eh
Sum of electronic and zero-point Energies -600.617054 Eh
Sum of electronic and thermal Energies -600.603850 Eh
Sum of electronic and thermal Enthalpies -600.602906 Eh
Sum of electronic and thermal Free Energies -600.659675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9529 3.6291 -0.1015 3.7535

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2288 -77.6546 -86.7297 -3.3340 4.4700 -2.3758

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