GENERAL INFO

Title: 000207413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 I 4 N 2 O 6
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: -1224.40056868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3934 -5.2687 -5.1675 7.3903

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.4550 -213.9414 -225.9473 10.4196 15.0239 -7.8011

JOB |

Energies

Energy Value Units
SCF Done: -1224.40021839 Eh
Zero-point correction 0.300641 Eh
Thermal correction to Energy 0.332487 Eh
Thermal correction to Enthalpy 0.333431 Eh
Thermal correction to Gibbs Free Energy 0.228145 Eh
Sum of electronic and zero-point Energies -1224.099577 Eh
Sum of electronic and thermal Energies -1224.067732 Eh
Sum of electronic and thermal Enthalpies -1224.066787 Eh
Sum of electronic and thermal Free Energies -1224.172074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1456 1.7904 7.1708 7.3924

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.2563 -210.3177 -225.6231 -0.0382 -15.2820 3.3932

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