GENERAL INFO

Title: 000122241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 I 1 N 1 O 3
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: -1103.83429134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0715 -2.2331 -1.8213 4.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8934 -171.9253 -164.1889 -2.1439 -5.9482 -1.7843

JOB |

Energies

Energy Value Units
SCF Done: -1103.83441580 Eh
Zero-point correction 0.383713 Eh
Thermal correction to Energy 0.407076 Eh
Thermal correction to Enthalpy 0.408020 Eh
Thermal correction to Gibbs Free Energy 0.326186 Eh
Sum of electronic and zero-point Energies -1103.450702 Eh
Sum of electronic and thermal Energies -1103.427340 Eh
Sum of electronic and thermal Enthalpies -1103.426396 Eh
Sum of electronic and thermal Free Energies -1103.508230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0045 -0.7697 1.0503 4.2109

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7876 -167.2339 -163.7768 -7.2236 5.2397 -3.0056

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