GENERAL INFO

Title: 000015092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 I 3 N 1 O 1
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: -434.061189167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9525 2.5048 0.7476 3.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8941 -103.6194 -119.3278 1.7348 -5.1042 -1.8445

JOB |

Energies

Energy Value Units
SCF Done: -434.061156301 Eh
Zero-point correction 0.115718 Eh
Thermal correction to Energy 0.129197 Eh
Thermal correction to Enthalpy 0.130141 Eh
Thermal correction to Gibbs Free Energy 0.071038 Eh
Sum of electronic and zero-point Energies -433.945439 Eh
Sum of electronic and thermal Energies -433.931960 Eh
Sum of electronic and thermal Enthalpies -433.931015 Eh
Sum of electronic and thermal Free Energies -433.990119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1740 -3.1576 -0.9261 3.9440

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1061 -102.2421 -119.8981 0.9009 4.5313 -2.6186

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