GENERAL INFO

Title: 000216981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14I3NO4
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: -892.615832416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6255 3.1586 -1.8447 3.7109

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8072 -159.7941 -162.9637 -11.7198 -2.9446 -0.0955

JOB |

Energies

Energy Value Units
SCF Done: -892.615717670 Eh
Zero-point correction 0.248431 Eh
Thermal correction to Energy 0.272739 Eh
Thermal correction to Enthalpy 0.273684 Eh
Thermal correction to Gibbs Free Energy 0.188456 Eh
Sum of electronic and zero-point Energies -892.367286 Eh
Sum of electronic and thermal Energies -892.342978 Eh
Sum of electronic and thermal Enthalpies -892.342034 Eh
Sum of electronic and thermal Free Energies -892.427262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5304 -1.4111 3.0725 3.7113

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3129 -154.0631 -159.4683 3.9082 1.9134 -7.3300

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