GENERAL INFO

Title: 000087971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 I 1 N 1 O 1
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: -450.495049960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9980 -2.7136 -0.0089 2.8913

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9000 -71.6052 -83.0819 13.8413 0.0255 -0.0119

JOB |

Energies

Energy Value Units
SCF Done: -450.495172801 Eh
Zero-point correction 0.141723 Eh
Thermal correction to Energy 0.151767 Eh
Thermal correction to Enthalpy 0.152711 Eh
Thermal correction to Gibbs Free Energy 0.103788 Eh
Sum of electronic and zero-point Energies -450.353449 Eh
Sum of electronic and thermal Energies -450.343406 Eh
Sum of electronic and thermal Enthalpies -450.342461 Eh
Sum of electronic and thermal Free Energies -450.391385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4219 -2.8603 0.0096 2.8913

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7895 -68.1964 -83.0829 -14.9686 0.0434 0.0015

Report data Creative Commons License
This HTML file Creative Commons License