GENERAL INFO

Title: 000211228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15I3N2O4
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: -1100.15179474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7472 0.8897 1.1273 3.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2132 -186.0550 -189.4555 -5.7756 -16.4940 -7.0589

JOB |

Energies

Energy Value Units
SCF Done: -1100.15179041 Eh
Zero-point correction 0.289625 Eh
Thermal correction to Energy 0.316948 Eh
Thermal correction to Enthalpy 0.317892 Eh
Thermal correction to Gibbs Free Energy 0.223329 Eh
Sum of electronic and zero-point Energies -1099.862165 Eh
Sum of electronic and thermal Energies -1099.834843 Eh
Sum of electronic and thermal Enthalpies -1099.833899 Eh
Sum of electronic and thermal Free Energies -1099.928462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6531 -0.9904 1.2596 3.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7037 -185.5821 -187.6345 14.5153 -8.3239 5.7852

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