GENERAL INFO

Title: 000211522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14I3NO3
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: -817.484677356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9698 1.2962 -0.6908 2.4571

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6282 -155.5720 -152.5873 4.2178 0.0398 1.1078

JOB |

Energies

Energy Value Units
SCF Done: -817.484597658 Eh
Zero-point correction 0.243804 Eh
Thermal correction to Energy 0.266974 Eh
Thermal correction to Enthalpy 0.267919 Eh
Thermal correction to Gibbs Free Energy 0.186779 Eh
Sum of electronic and zero-point Energies -817.240793 Eh
Sum of electronic and thermal Energies -817.217623 Eh
Sum of electronic and thermal Enthalpies -817.216679 Eh
Sum of electronic and thermal Free Energies -817.297819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9858 -1.1744 0.8431 2.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2911 -156.2258 -152.6681 -4.0301 1.4144 1.6787

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