GENERAL INFO

Title: 000207381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 I 4 N 2 O 5
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: -1227.73266249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1197 3.8757 3.6301 5.7176

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.8780 -229.4639 -233.9640 -4.0984 -2.4683 -18.2182

JOB |

Energies

Energy Value Units
SCF Done: -1227.73253936 Eh
Zero-point correction 0.355839 Eh
Thermal correction to Energy 0.388266 Eh
Thermal correction to Enthalpy 0.389210 Eh
Thermal correction to Gibbs Free Energy 0.283714 Eh
Sum of electronic and zero-point Energies -1227.376700 Eh
Sum of electronic and thermal Energies -1227.344274 Eh
Sum of electronic and thermal Enthalpies -1227.343329 Eh
Sum of electronic and thermal Free Energies -1227.448825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2194 -0.4947 5.2471 5.7186

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0465 -212.9859 -247.9150 -2.5267 6.1156 -2.2181

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