GENERAL INFO

Title: 000210847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18I3NO3
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: -1086.27111231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5701 1.7849 -4.5478 4.9187

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8334 -189.9567 -205.7666 1.8076 21.2553 -3.5839

JOB |

Energies

Energy Value Units
SCF Done: -1086.27111034 Eh
Zero-point correction 0.333585 Eh
Thermal correction to Energy 0.360380 Eh
Thermal correction to Enthalpy 0.361324 Eh
Thermal correction to Gibbs Free Energy 0.269395 Eh
Sum of electronic and zero-point Energies -1085.937525 Eh
Sum of electronic and thermal Energies -1085.910730 Eh
Sum of electronic and thermal Enthalpies -1085.909786 Eh
Sum of electronic and thermal Free Energies -1086.001716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6485 -2.9009 3.9181 4.9180

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5330 -185.7246 -207.2371 2.3669 -17.3734 -2.9624

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