GENERAL INFO

Title: 000031689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 I 3 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: -1044.84068742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8751 1.6806 -0.8387 2.0721

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1518 -174.3411 -190.0545 1.6442 -9.9809 -18.9440

JOB |

Energies

Energy Value Units
SCF Done: -1044.84056421 Eh
Zero-point correction 0.270261 Eh
Thermal correction to Energy 0.297301 Eh
Thermal correction to Enthalpy 0.298245 Eh
Thermal correction to Gibbs Free Energy 0.202305 Eh
Sum of electronic and zero-point Energies -1044.570303 Eh
Sum of electronic and thermal Energies -1044.543263 Eh
Sum of electronic and thermal Enthalpies -1044.542319 Eh
Sum of electronic and thermal Free Energies -1044.638259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6256 -1.9746 -0.0619 2.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6581 -163.4701 -194.5173 1.9576 16.1359 8.4754

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