GENERAL INFO

Title: 000031697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 I 3 N 1 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: -1084.08331775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7737 1.0186 -1.6576 4.2457

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.2934 -182.6001 -200.9790 -7.8486 -15.1495 -3.8902

JOB |

Energies

Energy Value Units
SCF Done: -1084.08305117 Eh
Zero-point correction 0.297912 Eh
Thermal correction to Energy 0.326141 Eh
Thermal correction to Enthalpy 0.327085 Eh
Thermal correction to Gibbs Free Energy 0.231173 Eh
Sum of electronic and zero-point Energies -1083.785139 Eh
Sum of electronic and thermal Energies -1083.756910 Eh
Sum of electronic and thermal Enthalpies -1083.755966 Eh
Sum of electronic and thermal Free Energies -1083.851878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2513 -1.6089 2.2099 4.2477

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3196 -186.6073 -194.5731 11.3723 16.6961 -4.1252

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