GENERAL INFO

Title: 000124646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 I 1 N 1 O 4
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: -790.061849055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7693 0.6028 -0.4276 1.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9824 -114.6777 -122.8675 -7.8178 2.9254 -10.4608

JOB |

Energies

Energy Value Units
SCF Done: -790.061842667 Eh
Zero-point correction 0.170434 Eh
Thermal correction to Energy 0.186024 Eh
Thermal correction to Enthalpy 0.186968 Eh
Thermal correction to Gibbs Free Energy 0.122613 Eh
Sum of electronic and zero-point Energies -789.891409 Eh
Sum of electronic and thermal Energies -789.875818 Eh
Sum of electronic and thermal Enthalpies -789.874874 Eh
Sum of electronic and thermal Free Energies -789.939230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9465 0.4909 -0.0153 1.0663

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3791 -100.2625 -130.0119 -14.3622 -0.0149 -1.3529

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