WebMO Job Summary

567420: 5. NO2(+1), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N M062X/cc-pVTZ OPT FREQ Geom=Connectivity
Stoichiometry NO2(1+)
Symmetry D*H
Basis CC-pVTZ
RM062X Energy -204.714697489 Hartree
ZPE 0.012400 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -204.699702 Hartree
Enthalpy -204.698757 Hartree
Free Energy -204.722954 Hartree
Cv 6.721 cal/mol-K
Entropy 50.926 cal/mol-K
Dipole Moment 0.0000 Debye
Server chem344 (2214089)
CPU time 71.5 sec

Geometry Sequence Energies

Step Energy  
0 -204.635162839  
1 -204.707661972  
2 -204.714686353  
3 -204.714697489  
4 -204.714697489  
5 -204.714697489  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 12.9025156 0.43038159419
c 12.9025156 0.43038159419

Partial Charges

Atom Symbol Charge
1 N 0.673165  
2 O 0.163418  
3 O 0.163418  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 PIU 693.4798 13.5974
2 PIU 693.4798 13.5974
3 SGG 1527.9914 0.0000
4 SGU 2528.2000 537.3753
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

"MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE