WebMO Job Summary

254236: Cl4I(-1) B3LYP/6-311G**, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/gen OPT FREQ
Stoichiometry Cl4I(1-)
Symmetry D4H
RB3LYP Energy -8760.55037557 Hartree
ZPE 0.003422 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -8760.538506 Hartree
Enthalpy -8760.537562 Hartree
Free Energy -8760.581937 Hartree
Cv 22.757 cal/mol-K
Entropy 93.395 cal/mol-K
Dipole Moment 0.0000 Debye
Server batch (259583)
CPU time 336 sec

Geometry Sequence Energies

Step Energy  
0 -8760.48000986  
1 -8760.51846644  
2 -8760.54931011  
3 -8760.55037442  
4 -8760.55037557  
5 -8760.55037557  
6 -8760.55037557  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.06967 0.03568035057
b 1.06967 0.03568035057
c 0.53483 0.01784000850

Partial Charges

Atom Symbol Charge
1 I 0.815102  
2 Cl -0.453775  
3 Cl -0.453775  
4 Cl -0.453775  
5 Cl -0.453775  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 B2U 73.5602 0.0000
2 EU 95.3862 0.2249
3 EU 95.3862 0.2249
4 B2G 112.4676 0.0000
5 A2U 137.4530 13.0423
6 B1G 219.2287 0.0000
7 A1G 251.3729 0.0000
8 EU 258.6029 243.9986
9 EU 258.6029 243.9986
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751