GENERAL INFO

Title: 000030828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 I 3 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: -894.802603683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5557 1.8718 4.1269 4.5655

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2704 -161.2994 -175.7548 2.6482 17.1892 -2.3087

JOB |

Energies

Energy Value Units
SCF Done: -894.802349526 Eh
Zero-point correction 0.280606 Eh
Thermal correction to Energy 0.304621 Eh
Thermal correction to Enthalpy 0.305565 Eh
Thermal correction to Gibbs Free Energy 0.220223 Eh
Sum of electronic and zero-point Energies -894.521743 Eh
Sum of electronic and thermal Energies -894.497729 Eh
Sum of electronic and thermal Enthalpies -894.496784 Eh
Sum of electronic and thermal Free Energies -894.582126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9067 2.0477 3.9805 4.5673

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0441 -159.1215 -178.0435 2.4513 16.6323 0.0301

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