GENERAL INFO

Title: 000032299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 I 3 N 1 O 4
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: -1010.36252098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2811 -0.9097 1.8120 3.8570

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7022 -175.3255 -191.9888 13.0766 13.4522 -1.7140

JOB |

Energies

Energy Value Units
SCF Done: -1010.36255523 Eh
Zero-point correction 0.330709 Eh
Thermal correction to Energy 0.359370 Eh
Thermal correction to Enthalpy 0.360314 Eh
Thermal correction to Gibbs Free Energy 0.264616 Eh
Sum of electronic and zero-point Energies -1010.031846 Eh
Sum of electronic and thermal Energies -1010.003186 Eh
Sum of electronic and thermal Enthalpies -1010.002241 Eh
Sum of electronic and thermal Free Energies -1010.097939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0446 -1.3787 1.9252 3.8571

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2857 -178.8774 -189.1229 14.4674 15.9540 0.1071

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