GENERAL INFO

Title: 000029534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -564.879505388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6320 0.3023 -0.2472 1.6781

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0606 -88.9476 -94.5201 -9.4198 0.7683 0.0272

JOB |

Energies

Energy Value Units
SCF Done: -564.879470393 Eh
Zero-point correction 0.174176 Eh
Thermal correction to Energy 0.187228 Eh
Thermal correction to Enthalpy 0.188172 Eh
Thermal correction to Gibbs Free Energy 0.131290 Eh
Sum of electronic and zero-point Energies -564.705295 Eh
Sum of electronic and thermal Energies -564.692242 Eh
Sum of electronic and thermal Enthalpies -564.691298 Eh
Sum of electronic and thermal Free Energies -564.748181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5040 -0.7447 0.0261 1.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8575 -93.8101 -94.3942 5.9882 -0.2882 -0.0530

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