GENERAL INFO

Title: 000214999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9I4NO5
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: -900.075664396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7954 0.3539 -1.6212 4.1422

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.9241 -162.9468 -187.4377 3.5757 -13.9290 3.0334

JOB |

Energies

Energy Value Units
SCF Done: -900.075266507 Eh
Zero-point correction 0.187522 Eh
Thermal correction to Energy 0.210173 Eh
Thermal correction to Enthalpy 0.211117 Eh
Thermal correction to Gibbs Free Energy 0.129933 Eh
Sum of electronic and zero-point Energies -899.887744 Eh
Sum of electronic and thermal Energies -899.865094 Eh
Sum of electronic and thermal Enthalpies -899.864149 Eh
Sum of electronic and thermal Free Energies -899.945333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6222 0.4385 1.9528 4.1384

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2502 -163.0391 -189.8013 -4.4775 -15.2934 -1.8221

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