WebMO Job Summary

33164: O3Cl(-1) chlorate, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry ClO3(1-)
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -685.680015124 Hartree
ZPE 0.004935 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -685.671160 Hartree
Enthalpy -685.670216 Hartree
Free Energy -685.701837 Hartree
Cv 10.616 cal/mol-K
Entropy 66.554 cal/mol-K
Dipole Moment 2.4425 Debye
Server class (33601)
CPU time 42.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -685.680015124  
1 -685.680015124  
2 -685.680015124  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 10.06639 0.33577862723
b 5.63964 0.18811814138
c 3.61459 0.12056974429

Partial Charges

Atom Symbol Charge
1 Cl 0.461297  
2 O -0.436758  
3 O -0.587782  
4 O -0.436758  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 B1 -2202.3488 571.8016
2 B2 -199.3575 3.9457
3 A1 160.8706 47.4610
4 A1 403.1460 9.7522
5 A1 770.2659 203.2146
6 B2 831.7975 298.8503
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965)