GENERAL INFO

Title: 000064849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 I 3 N 2 O 4
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: -1255.97381861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9172 -4.2487 -1.5784 4.6243

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.2017 -218.5365 -217.9670 3.9477 -26.9050 3.9705

JOB |

Energies

Energy Value Units
SCF Done: -1255.97380118 Eh
Zero-point correction 0.377680 Eh
Thermal correction to Energy 0.409928 Eh
Thermal correction to Enthalpy 0.410872 Eh
Thermal correction to Gibbs Free Energy 0.307427 Eh
Sum of electronic and zero-point Energies -1255.596121 Eh
Sum of electronic and thermal Energies -1255.563873 Eh
Sum of electronic and thermal Enthalpies -1255.562929 Eh
Sum of electronic and thermal Free Energies -1255.666374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1890 -0.1180 -4.4662 4.6232

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.5414 -222.1737 -215.3609 26.8773 -11.5830 -2.4858

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