GENERAL INFO

Title: 000137304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 I 1 N 2 O 6
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: -998.035402508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3834 -0.6966 -0.3827 3.4755

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6493 -129.3705 -132.2162 5.9003 -1.2318 8.0397

JOB |

Energies

Energy Value Units
SCF Done: -998.035538050 Eh
Zero-point correction 0.241649 Eh
Thermal correction to Energy 0.261159 Eh
Thermal correction to Enthalpy 0.262103 Eh
Thermal correction to Gibbs Free Energy 0.191948 Eh
Sum of electronic and zero-point Energies -997.793889 Eh
Sum of electronic and thermal Energies -997.774379 Eh
Sum of electronic and thermal Enthalpies -997.773435 Eh
Sum of electronic and thermal Free Energies -997.843590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2302 -2.6037 0.5704 3.4754

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3470 -139.0205 -127.2030 6.4779 -3.5245 -5.6361

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