GENERAL INFO

Title: 000131733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -1104.88905383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5851 -0.0205 3.1678 3.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.0041 -196.3375 -189.8332 4.8622 -4.9043 -1.9250

JOB |

Energies

Energy Value Units
SCF Done: -1104.88907708 Eh
Zero-point correction 0.375806 Eh
Thermal correction to Energy 0.407126 Eh
Thermal correction to Enthalpy 0.408070 Eh
Thermal correction to Gibbs Free Energy 0.303918 Eh
Sum of electronic and zero-point Energies -1104.513271 Eh
Sum of electronic and thermal Energies -1104.481951 Eh
Sum of electronic and thermal Enthalpies -1104.481007 Eh
Sum of electronic and thermal Free Energies -1104.585159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9658 0.5890 -3.0172 3.2223

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.0851 -195.9597 -190.4216 -2.8680 -8.4674 -1.0091

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