WebMO Job Summary

226471: C4H10ON(+1) O-protonated, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C4H10NO(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -288.189358272 Hartree
ZPE 0.144326 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -288.037104 Hartree
Enthalpy -288.036160 Hartree
Free Energy -288.077000 Hartree
Cv 27.034 cal/mol-K
Entropy 85.956 cal/mol-K
Dipole Moment 1.6346 Debye
Server batch (228983)
CPU time 2044 sec

Geometry Sequence Energies

Step Energy  
0 -288.027809947  
1 -288.054945492  
2 -288.042310965  
3 -288.056759844  
4 -288.113768909  
5 -288.175144495  
6 -288.183290479  
7 -288.186248005  
8 -288.188844249  
9 -288.189128109  
10 -288.189238681  
11 -288.189270768  
12 -288.189278239  
13 -288.189282131  
14 -288.189283842  
15 -288.189286460  
16 -288.189288392  
17 -288.189289876  
18 -288.189292028  
19 -288.189292850  
20 -288.189296416  
21 -288.189299368  
22 -288.189300240  
23 -288.189311613  
24 -288.158294101  
25 -288.189312275  
26 -288.188673379  
27 -288.189312461  
28 -288.187281205  
29 -288.189313233  
30 -288.189212920  
31 -288.189241100  
32 -288.189333009  
33 -288.189333920  
34 -288.189324407  
35 -288.189340579  
36 -288.189344253  
37 -288.189348970  
38 -288.189356951  
39 -288.189358272  
40 -288.189358272  
41 -288.189358272  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.70770 0.15703196910
b 3.34828 0.11168659887
c 2.03252 0.06779756948

Partial Charges

Atom Symbol Charge
1 C -0.558659  
2 C 0.606711  
3 O -0.524444  
4 H 0.470444  
5 N -0.360894  
6 C -0.353146  
7 H 0.238690  
8 H 0.228671  
9 H 0.221083  
10 C -0.353728  
11 H 0.213190  
12 H 0.230815  
13 H 0.230137  
14 H 0.214117  
15 H 0.245562  
16 H 0.251450  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 76.1121 0.0670
2 A 90.6192 0.0351
3 A 134.1716 0.3152
4 A 157.9888 2.5739
5 A 310.5461 5.6591
6 A 326.5194 1.0332
7 A 413.0189 1.0902
8 A 477.0922 0.9866
9 A 493.6580 126.1603
10 A 564.4925 15.2230
11 A 614.3524 5.5093
12 A 736.3644 3.4502
13 A 954.8488 17.1432
14 A 1055.0731 4.7282
15 A 1066.9843 10.7117
16 A 1073.8866 8.8637
17 A 1123.6505 1.7165
18 A 1172.0899 122.6442
19 A 1181.2624 1.5284
20 A 1226.3994 11.1172
21 A 1332.3226 44.6254
22 A 1436.5577 8.8047
23 A 1450.4214 204.6161
24 A 1474.9564 28.1384
25 A 1483.5915 8.0209
26 A 1488.4389 22.2982
27 A 1510.5594 8.5941
28 A 1512.8632 12.6400
29 A 1515.8846 15.3825
30 A 1526.8298 22.6317
31 A 1543.7947 19.0525
32 A 1752.2864 224.1327
33 A 3073.0454 6.0563
34 A 3089.0891 1.4449
35 A 3093.5332 1.9322
36 A 3145.0552 1.9876
37 A 3162.1748 0.3664
38 A 3164.8535 1.2009
39 A 3168.2492 0.6981
40 A 3217.8521 1.3844
41 A 3225.7960 0.5304
42 A 3734.5108 207.7535
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE.