WebMO Job Summary

110101: I3(-1) opt B3LYP/6-311G**, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/gen OPT FREQ
Stoichiometry I3(1-)
Symmetry D*H
RB3LYP Energy -20758.7554496 Hartree
ZPE 0.000764 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -20758.749254 Hartree
Enthalpy -20758.748310 Hartree
Free Energy -20758.786546 Hartree
Cv 12.796 cal/mol-K
Entropy 80.475 cal/mol-K
Dipole Moment 0.0000 Debye
Server batch (112166)
CPU time 211 sec

Geometry Sequence Energies

Step Energy  
0 -20758.7549315  
1 -20758.7554496  
2 -20758.7554496  
3 -20758.7554496  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 0.2152055 0.00717848279
c 0.2152055 0.00717848279

Partial Charges

Atom Symbol Charge
1 I -0.034804  
2 I -0.482598  
3 I -0.482598  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 PIU 54.5056 0.2589
2 PIU 54.5056 0.2589
3 SGG 99.9552 0.0000
4 SGU 126.1830 111.0119
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE