GENERAL INFO

Title: 000207369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8I4N2O4
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: -879.044144806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6219 0.0260 0.4304 1.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3421 -168.2457 -187.2608 0.2006 26.5362 -0.2564

JOB |

Energies

Energy Value Units
SCF Done: -879.044130093 Eh
Zero-point correction 0.176152 Eh
Thermal correction to Energy 0.200355 Eh
Thermal correction to Enthalpy 0.201300 Eh
Thermal correction to Gibbs Free Energy 0.113672 Eh
Sum of electronic and zero-point Energies -878.867978 Eh
Sum of electronic and thermal Energies -878.843775 Eh
Sum of electronic and thermal Enthalpies -878.842831 Eh
Sum of electronic and thermal Free Energies -878.930458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6438 0.0201 0.3321 1.6771

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1513 -168.2422 -183.9264 0.0810 27.5664 -0.0886

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