GENERAL INFO

Title: 000099850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 I 1 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: -447.035276130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3638 -1.8487 0.1694 5.6760

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8309 -64.9242 -73.5147 2.0283 0.1182 -0.1539

JOB |

Energies

Energy Value Units
SCF Done: -447.035308560 Eh
Zero-point correction 0.087786 Eh
Thermal correction to Energy 0.096953 Eh
Thermal correction to Enthalpy 0.097897 Eh
Thermal correction to Gibbs Free Energy 0.051624 Eh
Sum of electronic and zero-point Energies -446.947522 Eh
Sum of electronic and thermal Energies -446.938356 Eh
Sum of electronic and thermal Enthalpies -446.937412 Eh
Sum of electronic and thermal Free Energies -446.983684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5406 -5.0762 0.0055 5.6765

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0821 -72.0581 -73.5125 0.7989 0.0094 -0.0392

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