WebMO Job Summary

33165: O4Cl(-1) perchlorate, 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 ClO4(1-)
Symmetry TD
Basis 6-311+G(2d,p)
RB3LYP Energy -760.991089682 Hartree
ZPE 0.014688 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -760.972284 Hartree
Enthalpy -760.971339 Hartree
Free Energy -761.001565 Hartree
Cv 13.758 cal/mol-K
Entropy 63.616 cal/mol-K
Dipole Moment 0.0000 Debye
Server class (33602)
CPU time 56 sec

Geometry Sequence Energies

Step Energy (au)  
0 -760.991089682  
1 -760.991089682  
2 -760.991089682  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.41705 0.18069333819
b 5.41705 0.18069333819
c 5.41705 0.18069333819

Partial Charges

Atom Symbol Charge
1 Cl 0.943148  
2 O -0.485787  
3 O -0.485787  
4 O -0.485787  
5 O -0.485787  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 E 413.2306 0.0000
2 E 413.2306 0.0000
3 T2 575.3454 15.5136
4 T2 575.3454 15.5136
5 T2 575.3454 15.5136
6 A1 841.5705 0.0000
7 T2 1017.6744 366.2043
8 T2 1017.6744 366.2043
9 T2 1017.6744 366.2043
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE