GENERAL INFO

Title: 000214998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9I4NO4
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: -824.932774276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4177 0.7635 3.6607 3.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8610 -161.2196 -183.8414 6.9328 -10.4341 4.0417

JOB |

Energies

Energy Value Units
SCF Done: -824.932720940 Eh
Zero-point correction 0.181560 Eh
Thermal correction to Energy 0.204887 Eh
Thermal correction to Enthalpy 0.205831 Eh
Thermal correction to Gibbs Free Energy 0.121896 Eh
Sum of electronic and zero-point Energies -824.751160 Eh
Sum of electronic and thermal Energies -824.727834 Eh
Sum of electronic and thermal Enthalpies -824.726890 Eh
Sum of electronic and thermal Free Energies -824.810825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7946 -0.5333 3.6385 3.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1714 -156.8713 -184.2048 3.6562 8.5811 -0.9868

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