GENERAL INFO

Title: 000212500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18I3NO4
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: -971.114392802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2202 -0.4869 -1.7261 4.5855

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6251 -176.9314 -175.2124 12.8939 -3.3800 6.6194

JOB |

Energies

Energy Value Units
SCF Done: -971.114556568 Eh
Zero-point correction 0.302891 Eh
Thermal correction to Energy 0.330189 Eh
Thermal correction to Enthalpy 0.331133 Eh
Thermal correction to Gibbs Free Energy 0.238818 Eh
Sum of electronic and zero-point Energies -970.811666 Eh
Sum of electronic and thermal Energies -970.784368 Eh
Sum of electronic and thermal Enthalpies -970.783424 Eh
Sum of electronic and thermal Free Energies -970.875739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2442 0.0869 1.7269 4.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4374 -179.5931 -170.9686 -16.2475 -2.0833 6.1441

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