GENERAL INFO

Title: 000039904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 I 6 N 2 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: -1627.03781719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2694 -6.0444 -2.0049 6.7606

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.2836 -285.5853 -289.6035 -33.6954 -7.9663 -2.9401

JOB |

Energies

Energy Value Units
SCF Done: -1627.03775615 Eh
Zero-point correction 0.367478 Eh
Thermal correction to Energy 0.409802 Eh
Thermal correction to Enthalpy 0.410746 Eh
Thermal correction to Gibbs Free Energy 0.279222 Eh
Sum of electronic and zero-point Energies -1626.670278 Eh
Sum of electronic and thermal Energies -1626.627954 Eh
Sum of electronic and thermal Enthalpies -1626.627010 Eh
Sum of electronic and thermal Free Energies -1626.758534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5139 -5.3575 3.8359 6.7609

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.4764 -266.1282 -296.3563 25.6035 -20.8844 -2.2767

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