GENERAL INFO

Title: 000071432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 I 3 N 2 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: -872.766851865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4448 1.9698 0.4618 3.9950

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8413 -161.4379 -162.8806 0.6305 -6.0456 -2.8041

JOB |

Energies

Energy Value Units
SCF Done: -872.766622703 Eh
Zero-point correction 0.261454 Eh
Thermal correction to Energy 0.285849 Eh
Thermal correction to Enthalpy 0.286794 Eh
Thermal correction to Gibbs Free Energy 0.200652 Eh
Sum of electronic and zero-point Energies -872.505168 Eh
Sum of electronic and thermal Energies -872.480773 Eh
Sum of electronic and thermal Enthalpies -872.479829 Eh
Sum of electronic and thermal Free Energies -872.565971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8689 -0.6284 0.7617 3.9929

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7059 -159.4319 -162.0699 6.5784 1.9196 -0.6285

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