GENERAL INFO

Title: 000212499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16I3NO4
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: -931.862949430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4124 -0.3681 -1.5367 4.6868

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4147 -170.0613 -169.9454 14.0488 -5.4739 6.2603

JOB |

Energies

Energy Value Units
SCF Done: -931.862927384 Eh
Zero-point correction 0.274792 Eh
Thermal correction to Energy 0.300827 Eh
Thermal correction to Enthalpy 0.301771 Eh
Thermal correction to Gibbs Free Energy 0.212168 Eh
Sum of electronic and zero-point Energies -931.588136 Eh
Sum of electronic and thermal Energies -931.562101 Eh
Sum of electronic and thermal Enthalpies -931.561156 Eh
Sum of electronic and thermal Free Energies -931.650759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3615 -0.3719 1.6796 4.6885

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2628 -175.4349 -164.1041 -17.1151 -2.6412 4.7323

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