GENERAL INFO

Title: 000018388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 I 3 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: -699.740193411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3605 1.1545 -4.5783 4.7353

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2429 -131.7972 -149.7584 1.6222 -11.1378 -4.2277

JOB |

Energies

Energy Value Units
SCF Done: -699.740137737 Eh
Zero-point correction 0.160868 Eh
Thermal correction to Energy 0.179866 Eh
Thermal correction to Enthalpy 0.180810 Eh
Thermal correction to Gibbs Free Energy 0.106642 Eh
Sum of electronic and zero-point Energies -699.579270 Eh
Sum of electronic and thermal Energies -699.560272 Eh
Sum of electronic and thermal Enthalpies -699.559328 Eh
Sum of electronic and thermal Free Energies -699.633495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2777 2.0855 -4.2429 4.7359

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7974 -128.7193 -153.5893 4.0055 -9.6408 -1.6801

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