WebMO Job Summary

33163: O2Cl(-1) chlorite, 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 ClO2(1-)
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -610.608606537 Hartree
ZPE 0.004272 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -610.600957 Hartree
Enthalpy -610.600013 Hartree
Free Energy -610.629088 Hartree
Cv 8.968 cal/mol-K
Entropy 61.194 cal/mol-K
Dipole Moment 2.6498 Debye
Server class (33600)
CPU time 19.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -610.608606537  
1 -610.608606537  
2 -610.608606537  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 40.71209 1.35800914645
b 8.59309 0.28663462908
c 7.09545 0.23667873593

Partial Charges

Atom Symbol Charge
1 Cl 0.246964  
2 O -0.623482  
3 O -0.623482  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A1 346.0161 9.7355
2 A1 741.8598 24.4102
3 B2 787.4227 234.2097
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

NEVER LISTEN TO CRITICISM OR YOU'LL BE DOIN' EVERYBODY ELSE'S THING BUT BUT YOUR OWN. -- ANDY CAPP