GENERAL INFO

Title: 000012574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10819
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: -447.033866295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6728 -2.6443 0.0009 4.5257

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7055 -66.4336 -73.4567 -1.3041 0.0034 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -447.033833711 Eh
Zero-point correction 0.089608 Eh
Thermal correction to Energy 0.098232 Eh
Thermal correction to Enthalpy 0.099176 Eh
Thermal correction to Gibbs Free Energy 0.053417 Eh
Sum of electronic and zero-point Energies -446.944226 Eh
Sum of electronic and thermal Energies -446.935601 Eh
Sum of electronic and thermal Enthalpies -446.934657 Eh
Sum of electronic and thermal Free Energies -446.980417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6437 3.6731 0.0009 4.5256

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1916 -66.8764 -73.4575 -9.7151 -0.0040 -0.0017

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