GENERAL INFO

Title: 000216977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20I3NO4
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: -1010.37133516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5210 -3.1026 -0.9262 4.7834

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9367 -188.5446 -178.4225 -7.4764 8.9263 -5.8050

JOB |

Energies

Energy Value Units
SCF Done: -1010.37102563 Eh
Zero-point correction 0.331794 Eh
Thermal correction to Energy 0.360456 Eh
Thermal correction to Enthalpy 0.361400 Eh
Thermal correction to Gibbs Free Energy 0.262938 Eh
Sum of electronic and zero-point Energies -1010.039231 Eh
Sum of electronic and thermal Energies -1010.010570 Eh
Sum of electronic and thermal Enthalpies -1010.009626 Eh
Sum of electronic and thermal Free Energies -1010.108088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8213 -0.6508 2.7996 4.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6076 -178.4228 -188.7656 12.3467 5.7723 4.3939

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