GENERAL INFO

Title: 000016461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -486.401806055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1141 -3.6017 -0.0006 4.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8672 -75.5697 -82.4366 0.1780 0.0018 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -486.401822863 Eh
Zero-point correction 0.118853 Eh
Thermal correction to Energy 0.129142 Eh
Thermal correction to Enthalpy 0.130087 Eh
Thermal correction to Gibbs Free Energy 0.081264 Eh
Sum of electronic and zero-point Energies -486.282970 Eh
Sum of electronic and thermal Energies -486.272680 Eh
Sum of electronic and thermal Enthalpies -486.271736 Eh
Sum of electronic and thermal Free Energies -486.320559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4220 4.5446 0.0006 4.7619

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7252 -70.0697 -82.4367 0.0510 -0.0006 0.0014

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