WebMO Job Summary

612866: C4H9ON butyramide C1, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry C4H9NO
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -287.943124288 Hartree
ZPE 0.130062 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -287.805310 Hartree
Enthalpy -287.804365 Hartree
Free Energy -287.845581 Hartree
Cv 26.142 cal/mol-K
Entropy 86.746 cal/mol-K
Dipole Moment 3.6657 Debye
Server batch (626145)
CPU time 9557.4 sec

Geometry Sequence Energies

Step Energy  
0 -287.931471368  
1 -287.941396393  
2 -287.942205520  
3 -287.942546223  
4 -287.942560359  
5 -287.942854411  
6 -287.942906451  
7 -287.942921363  
8 -287.942926742  
9 -287.942942286  
10 -287.942978413  
11 -287.942999743  
12 -287.942988440  
13 -287.943074014  
14 -287.943066010  
15 -287.943097304  
16 -287.943100552  
17 -287.943110135  
18 -287.943118288  
19 -287.943121400  
20 -287.943123786  
21 -287.943124206  
22 -287.943124288  
23 -287.943124288  
24 -287.943124288  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 8.56428 0.28567363092
b 1.82090 0.06073868609
c 1.58106 0.05273848484

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 33.2594 5.6918
2 A 90.2665 2.2343
3 A 160.0868 187.1090
4 A 187.2696 6.8045
5 A 243.6732 0.1899
6 A 339.2306 1.8022
7 A 426.0658 2.4461
8 A 524.9946 6.2302
9 A 608.1467 12.8377
10 A 677.5196 4.0554
11 A 753.7771 4.0254
12 A 849.5460 2.3445
13 A 888.8911 0.9620
14 A 922.8662 2.6354
15 A 1043.4053 2.9193
16 A 1066.2429 4.7635
17 A 1119.0894 2.6133
18 A 1135.9302 1.6466
19 A 1253.8096 17.2545
20 A 1273.7088 62.2981
21 A 1321.6822 30.1993
22 A 1362.2537 32.4220
23 A 1406.2180 61.4086
24 A 1416.5367 1.4605
25 A 1469.8915 7.6580
26 A 1495.2814 2.0795
27 A 1500.6090 8.0816
28 A 1510.6984 8.6923
29 A 1618.7546 105.4727
30 A 1749.3609 338.9796
31 A 3009.8125 9.3751
32 A 3016.8738 25.9941
33 A 3027.4012 32.5551
34 A 3044.5665 17.7302
35 A 3063.1313 8.1933
36 A 3084.4624 38.1228
37 A 3090.5502 44.7503
38 A 3585.0499 33.8035
39 A 3719.5762 37.0076
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IF NO USE IS MADE OF THE LABOR OF PAST AGES, THE WORLD MUST REMAIN ALWAYS IN THE INFANCY OF KNOWLEDGE. -- CICERO