GENERAL INFO

Title: 000117160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 I 2 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: -651.781919456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7446 0.0064 -1.6682 5.0294

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4034 -111.6915 -129.4393 -0.0037 -0.6355 -0.0200

JOB |

Energies

Energy Value Units
SCF Done: -651.781920407 Eh
Zero-point correction 0.171416 Eh
Thermal correction to Energy 0.188805 Eh
Thermal correction to Enthalpy 0.189749 Eh
Thermal correction to Gibbs Free Energy 0.119793 Eh
Sum of electronic and zero-point Energies -651.610504 Eh
Sum of electronic and thermal Energies -651.593115 Eh
Sum of electronic and thermal Enthalpies -651.592171 Eh
Sum of electronic and thermal Free Energies -651.662127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6939 -0.1070 -1.8023 5.0291

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9096 -111.7036 -130.2326 0.4678 2.0257 -0.0883

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