GENERAL INFO

Title: 000121068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 I 3 N 2 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: -794.287569924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6873 1.6813 0.5087 4.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5457 -155.0196 -146.1273 -2.5732 7.8935 0.8459

JOB |

Energies

Energy Value Units
SCF Done: -794.287727651 Eh
Zero-point correction 0.206362 Eh
Thermal correction to Energy 0.227770 Eh
Thermal correction to Enthalpy 0.228714 Eh
Thermal correction to Gibbs Free Energy 0.149668 Eh
Sum of electronic and zero-point Energies -794.081366 Eh
Sum of electronic and thermal Energies -794.059958 Eh
Sum of electronic and thermal Enthalpies -794.059014 Eh
Sum of electronic and thermal Free Energies -794.138059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9439 -1.0322 0.2554 4.0847

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8179 -144.9623 -151.7382 -5.8201 -4.2678 3.0429

Report data Creative Commons License
This HTML file Creative Commons License