WebMO Job Summary

385369: C3H9ON 2-methylaminoethanol conformer 1, 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 C3H9NO
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -249.778859555 Hartree
ZPE 0.125382 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -249.646637 Hartree
Enthalpy -249.645693 Hartree
Free Energy -249.683627 Hartree
Cv 22.576 cal/mol-K
Entropy 79.839 cal/mol-K
Dipole Moment 1.2872 Debye
Server class (386952)
CPU time 1200.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -249.762819966  
1 -249.777422778  
2 -249.778623579  
3 -249.778842655  
4 -249.778856391  
5 -249.778858843  
6 -249.778859469  
7 -249.778859555  
8 -249.778859555  
9 -249.778859555  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 20.85992 0.69581203407
b 2.06746 0.06896304243
c 1.96150 0.06542859727

Partial Charges

Atom Symbol Charge
1 C -0.125468  
2 C -0.068771  
3 O -0.437481  
4 H 0.262055  
5 H 0.110835  
6 H 0.086046  
7 N -0.279554  
8 C -0.235646  
9 H 0.110884  
10 H 0.111682  
11 H 0.094141  
12 H 0.177483  
13 H 0.098992  
14 H 0.094801  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 103.2687 1.3489
2 A 115.8303 15.9902
3 A 194.6474 4.1755
4 A 222.8213 115.7333
5 A 248.4251 1.4689
6 A 416.6410 1.2123
7 A 439.8979 9.3881
8 A 782.0518 89.3844
9 A 832.7588 8.6037
10 A 975.4959 26.8896
11 A 1013.5347 7.2340
12 A 1055.5712 81.3109
13 A 1080.6402 10.7559
14 A 1132.4748 22.9650
15 A 1171.8581 37.0664
16 A 1195.9734 2.0795
17 A 1234.6309 25.3886
18 A 1275.3301 16.2763
19 A 1310.5056 2.2657
20 A 1366.0247 6.6863
21 A 1451.4670 0.4233
22 A 1461.4489 2.0226
23 A 1486.2951 14.0260
24 A 1494.2185 2.9411
25 A 1512.9550 4.6053
26 A 1517.5927 14.6827
27 A 1526.0785 2.1426
28 A 2936.8948 33.9207
29 A 2939.2284 138.8823
30 A 2970.6244 57.0591
31 A 3025.6327 38.3115
32 A 3049.5198 33.1737
33 A 3052.6783 42.9493
34 A 3092.6733 29.4358
35 A 3504.9778 0.0815
36 A 3845.5622 36.3131
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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