GENERAL INFO

Title: 000203445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 I 3 N 1 O 2
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: -738.773339113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1915 3.5199 0.3250 3.7303

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0859 -149.6045 -160.1247 -1.6406 -0.0867 1.0865

JOB |

Energies

Energy Value Units
SCF Done: -738.773202685 Eh
Zero-point correction 0.176867 Eh
Thermal correction to Energy 0.194918 Eh
Thermal correction to Enthalpy 0.195862 Eh
Thermal correction to Gibbs Free Energy 0.123676 Eh
Sum of electronic and zero-point Energies -738.596336 Eh
Sum of electronic and thermal Energies -738.578285 Eh
Sum of electronic and thermal Enthalpies -738.577341 Eh
Sum of electronic and thermal Free Energies -738.649527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0771 3.5712 -0.0138 3.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1345 -151.2064 -160.2366 -0.8310 0.0377 0.0431

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