GENERAL INFO

Title: 000213256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11I3N2O3
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: -794.291571619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3268 -0.2837 2.8544 2.8870

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0348 -150.8794 -156.6809 -11.7036 -9.2974 5.3205

JOB |

Energies

Energy Value Units
SCF Done: -794.291563849 Eh
Zero-point correction 0.206992 Eh
Thermal correction to Energy 0.227434 Eh
Thermal correction to Enthalpy 0.228379 Eh
Thermal correction to Gibbs Free Energy 0.151373 Eh
Sum of electronic and zero-point Energies -794.084572 Eh
Sum of electronic and thermal Energies -794.064129 Eh
Sum of electronic and thermal Enthalpies -794.063185 Eh
Sum of electronic and thermal Free Energies -794.140191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2172 0.7286 -2.7846 2.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3434 -145.9700 -161.3244 16.3979 -6.7760 -1.2041

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