GENERAL INFO

Title: 000191077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 I 1 N 2 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: -466.468371079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4975 -0.7325 0.0004 2.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0408 -79.9236 -81.2157 -3.0066 -0.0018 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -466.468330478 Eh
Zero-point correction 0.128779 Eh
Thermal correction to Energy 0.139481 Eh
Thermal correction to Enthalpy 0.140425 Eh
Thermal correction to Gibbs Free Energy 0.089842 Eh
Sum of electronic and zero-point Energies -466.339552 Eh
Sum of electronic and thermal Energies -466.328849 Eh
Sum of electronic and thermal Enthalpies -466.327905 Eh
Sum of electronic and thermal Free Energies -466.378488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5233 0.6391 0.0004 2.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2765 -79.5371 -81.2162 -2.4961 0.0023 -0.0014

Report data Creative Commons License
This HTML file Creative Commons License