GENERAL INFO

Title: 000063283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 I 1 N 3 O 3
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: -1209.62326299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5641 -0.4570 1.8386 4.9417

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9466 -177.7032 -163.0524 -3.9433 7.4007 3.6007

JOB |

Energies

Energy Value Units
SCF Done: -1209.62346574 Eh
Zero-point correction 0.324526 Eh
Thermal correction to Energy 0.348621 Eh
Thermal correction to Enthalpy 0.349565 Eh
Thermal correction to Gibbs Free Energy 0.267138 Eh
Sum of electronic and zero-point Energies -1209.298940 Eh
Sum of electronic and thermal Energies -1209.274845 Eh
Sum of electronic and thermal Enthalpies -1209.273900 Eh
Sum of electronic and thermal Free Energies -1209.356328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8175 0.2945 1.0578 4.9411

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4176 -177.5940 -165.7705 -4.0001 -5.8873 5.8717

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