GENERAL INFO

Title: 000211226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13I3N2O4
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: -1060.90052158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0056 -0.9699 -1.0254 3.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4881 -179.2498 -183.3699 5.5947 16.9391 -6.1931

JOB |

Energies

Energy Value Units
SCF Done: -1060.90053675 Eh
Zero-point correction 0.261565 Eh
Thermal correction to Energy 0.287523 Eh
Thermal correction to Enthalpy 0.288468 Eh
Thermal correction to Gibbs Free Energy 0.197009 Eh
Sum of electronic and zero-point Energies -1060.638972 Eh
Sum of electronic and thermal Energies -1060.613013 Eh
Sum of electronic and thermal Enthalpies -1060.612069 Eh
Sum of electronic and thermal Free Energies -1060.703528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9140 -0.8855 1.3216 3.3200

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2979 -180.2297 -180.3518 15.2911 -7.5467 5.1496

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