GENERAL INFO

Title: 000213034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13I3N2O3
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: -833.545219352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3907 1.5476 0.2678 1.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7325 -166.2785 -154.2244 5.5521 -9.3628 -8.0230

JOB |

Energies

Energy Value Units
SCF Done: -833.545239513 Eh
Zero-point correction 0.234563 Eh
Thermal correction to Energy 0.257194 Eh
Thermal correction to Enthalpy 0.258139 Eh
Thermal correction to Gibbs Free Energy 0.175274 Eh
Sum of electronic and zero-point Energies -833.310676 Eh
Sum of electronic and thermal Energies -833.288045 Eh
Sum of electronic and thermal Enthalpies -833.287101 Eh
Sum of electronic and thermal Free Energies -833.369965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3944 -0.5008 -1.4874 1.6183

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3363 -149.1252 -170.7838 -10.5041 2.0023 -0.4591

Report data Creative Commons License
This HTML file Creative Commons License