WebMO Job Summary

269083: O3 ozone C2v, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry O3
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -225.490169397 Hartree
ZPE 0.007309 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -225.479902 Hartree
Enthalpy -225.478958 Hartree
Free Energy -225.505974 Hartree
Cv 7.080 cal/mol-K
Entropy 56.859 cal/mol-K
Dipole Moment 0.6817 Debye
Server class (270028)
CPU time 14.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -225.490169397  
1 -225.490169397  
2 -225.490169397  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 114.05051 3.80431551750
b 13.57052 0.45266382252
c 12.12751 0.40453019002

Partial Charges

Atom Symbol Charge
1 O 0.254245  
2 O -0.127122  
3 O -0.127122  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A1 744.0142 5.8086
2 B2 1208.0935 238.4879
3 A1 1256.0990 0.0105
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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