GENERAL INFO

Title: 000031851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14 I 6 N 4 O 8
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: -1696.01637899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4721 -5.2375 2.0073 7.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.9176 -301.9848 -296.6415 -9.5856 -8.6179 6.1915

JOB |

Energies

Energy Value Units
SCF Done: -1696.01615029 Eh
Zero-point correction 0.325719 Eh
Thermal correction to Energy 0.368881 Eh
Thermal correction to Enthalpy 0.369825 Eh
Thermal correction to Gibbs Free Energy 0.234864 Eh
Sum of electronic and zero-point Energies -1695.690432 Eh
Sum of electronic and thermal Energies -1695.647270 Eh
Sum of electronic and thermal Enthalpies -1695.646325 Eh
Sum of electronic and thermal Free Energies -1695.781286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8501 0.9569 5.1265 7.8372

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.0645 -296.1196 -298.4254 -8.7150 -5.7979 3.4489

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