WebMO Job Summary

385020: O2N(+1) nitronium, 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 NO2(1+)
Symmetry D*H
Basis 6-311+G(2d,p)
RB3LYP Energy -204.783144625 Hartree
ZPE 0.011727 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -204.768785 Hartree
Enthalpy -204.767841 Hartree
Free Energy -204.792110 Hartree
Cv 6.906 cal/mol-K
Entropy 51.078 cal/mol-K
Dipole Moment 0.0000 Debye
Server class (386603)
CPU time 116.2 sec

Geometry Sequence Energies

Step Energy (au)  
0 -204.721705187  
1 -204.780027119  
2 -204.783142451  
3 -204.783144625  
4 -204.783144625  
5 -204.783144625  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 12.6317118 0.42134855174
c 12.6317118 0.42134855174

Partial Charges

Atom Symbol Charge
1 N 0.545889  
2 O 0.227055  
3 O 0.227055  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 PIU 653.4354 8.3405
2 PIU 653.4354 8.3405
3 SGG 1434.8024 0.0000
4 SGU 2405.7625 364.2812
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

TIME GOES, YOU SAY? AH NO! ALAS, TIME STAYS, WE GO. -- A. DOBSON (1840-1921)