WebMO Job Summary

513696: C4H8ON3(-1) tertiary attachment of azide to 2,2-dimethyloxirane, Transition State Optimization & - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) SCRF=(PCM,Solvent=Met
Stoichiometry C4H8N3O(1-)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -396.706963905 Hartree
ZPE 0.124209 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -396.573693 Hartree
Enthalpy -396.572749 Hartree
Free Energy -396.616750 Hartree
Cv 30.850 cal/mol-K
Entropy 92.608 cal/mol-K
Dipole Moment 1.7011 Debye
Server batch (526736)
CPU time 5702.2 sec

Geometry Sequence Energies

Step Energy  
0 -396.706634892  
1 -396.706983611  
2 -396.706910868  
3 -396.706988623  
4 -396.707090779  
5 -396.706682661  
6 -396.706632097  
7 -396.706129214  
8 -396.706151157  
9 -396.706433154  
10 -396.707021903  
11 -396.706491578  
12 -396.706346057  
13 -396.706931878  
14 -396.706902658  
15 -396.706960086  
16 -396.706960658  
17 -396.706962845  
18 -396.706973770  
19 -396.706963905  
20 -396.706963905  
21 -396.706963905  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.16578 0.13895546365
b 1.19945 0.04000934540
c 1.18217 0.03943294664

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A -403.2216 1156.8096
2 A 50.9290 4.8646
3 A 124.5788 16.0072
4 A 162.5993 1.3145
5 A 179.0112 14.5955
6 A 205.6311 28.4697
7 A 244.5216 10.2557
8 A 277.5012 51.5670
9 A 288.1662 0.8188
10 A 379.7942 3.2819
11 A 402.3377 2.0519
12 A 415.5335 44.2953
13 A 644.3094 18.2121
14 A 666.6084 13.2261
15 A 778.6084 6.9099
16 A 962.8374 1.6955
17 A 1002.4145 0.0665
18 A 1024.6789 12.3394
19 A 1041.3045 5.4848
20 A 1067.8382 119.9024
21 A 1154.9263 199.8134
22 A 1198.8056 0.5641
23 A 1312.3314 4.0269
24 A 1340.2542 6.6063
25 A 1372.9087 18.5378
26 A 1389.3561 12.0067
27 A 1429.2781 15.0592
28 A 1432.9985 7.3285
29 A 1496.4683 0.1538
30 A 1505.7134 0.6540
31 A 1511.8036 2.2442
32 A 1530.7547 4.5039
33 A 1556.5247 45.9406
34 A 2121.6190 1709.0002
35 A 2827.3125 324.5117
36 A 2828.4342 339.3469
37 A 3048.4293 32.3953
38 A 3053.1717 15.5089
39 A 3110.5217 3.3196
40 A 3115.4326 26.7326
41 A 3132.1684 32.5039
42 A 3133.0678 40.7749
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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