GENERAL INFO

Title: 000210851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12I3NO3
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: -816.294401510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9622 0.8534 4.2784 4.7837

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0813 -151.6051 -163.3836 6.9604 7.3267 -0.3568

JOB |

Energies

Energy Value Units
SCF Done: -816.294341133 Eh
Zero-point correction 0.224382 Eh
Thermal correction to Energy 0.245662 Eh
Thermal correction to Enthalpy 0.246606 Eh
Thermal correction to Gibbs Free Energy 0.168804 Eh
Sum of electronic and zero-point Energies -816.069959 Eh
Sum of electronic and thermal Energies -816.048679 Eh
Sum of electronic and thermal Enthalpies -816.047735 Eh
Sum of electronic and thermal Free Energies -816.125537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2293 0.0348 -4.2324 4.7837

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5700 -152.4351 -164.3543 -6.9083 8.6623 -2.5251

Report data Creative Commons License
This HTML file Creative Commons License