WebMO Job Summary

395539: CHON singlet acyl nitrene, 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 CHNO
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -168.596201034 Hartree
ZPE 0.019825 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -168.573229 Hartree
Enthalpy -168.572285 Hartree
Free Energy -168.600148 Hartree
Cv 8.155 cal/mol-K
Entropy 58.642 cal/mol-K
Dipole Moment 3.1196 Debye
Server class (397112)
CPU time 249.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -168.538743734  
1 -168.570401671  
2 -168.583292037  
3 -168.593018607  
4 -168.595184467  
5 -168.595818044  
6 -168.596184976  
7 -168.596201034  
8 -168.596201034  
9 -168.596201034  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 50.38669 1.68071906599
b 21.05262 0.70223981419
c 14.84857 0.49529498170

Partial Charges

Atom Symbol Charge
1 C 0.218874  
2 N -0.101585  
3 O -0.261290  
4 H 0.144001  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A' 496.3302 10.2506
2 A" 940.1031 4.9494
3 A' 1063.8265 56.9510
4 A' 1320.5111 16.2492
5 A' 1699.2132 14.4856
6 A' 3182.2272 2.0772
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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