GENERAL INFO

Title: 000068746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 I 3 N 3 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: -1157.80455395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3197 -5.1842 4.5891 7.0482

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5091 -195.7116 -206.8618 -7.0879 -3.6071 -0.2406

JOB |

Energies

Energy Value Units
SCF Done: -1157.80439898 Eh
Zero-point correction 0.350523 Eh
Thermal correction to Energy 0.379481 Eh
Thermal correction to Enthalpy 0.380426 Eh
Thermal correction to Gibbs Free Energy 0.282416 Eh
Sum of electronic and zero-point Energies -1157.453876 Eh
Sum of electronic and thermal Energies -1157.424918 Eh
Sum of electronic and thermal Enthalpies -1157.423973 Eh
Sum of electronic and thermal Free Energies -1157.521983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5488 -4.2810 5.3807 7.0482

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1041 -189.8889 -206.1409 -6.0733 -1.8750 -6.6515

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