WebMO Job Summary

350793: Isoleucine Zwitterion, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry C6H13NO2
Symmetry C1
Basis 6-31G(d)
RHF Energy -438.963447585 Hartree
MP2 Energy -440.27812165127 Hartree
ZPE 0.199320 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -440.068515 Hartree
Enthalpy -440.067571 Hartree
Free Energy -440.114557 Hartree
Cv 36.970 cal/mol-K
Entropy 98.890 cal/mol-K
Dipole Moment 12.6946 Debye
Server batch (360130)
CPU time 15474.3 sec

Geometry Sequence Energies

Step Energy  
0 -438.912289746  
1 -438.947802628  
2 -438.942229233  
3 -438.952130188  
4 -438.958435971  
5 -438.959361443  
6 -438.961182294  
7 -438.961871750  
8 -438.962738752  
9 -438.963274565  
10 -438.963101035  
11 -438.962481798  
12 -438.962889224  
13 -438.963124668  
14 -438.963249162  
15 -438.963363115  
16 -438.963490412  
17 -438.963456849  
18 -438.963447585  
19 -438.963447585  
20 -438.963447585  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.41281 0.08048267845
b 1.09856 0.03664401724
c 0.94900 0.03165523263

Partial Charges

Atom Symbol Charge
1 C -0.185317  
2 C -0.113019  
3 N -0.890535  
4 H 0.494170  
5 H 0.467982  
6 H 0.463130  
7 C 0.807945  
8 O -0.802341  
9 O -0.750577  
10 H 0.245997  
11 C -0.310632  
12 C -0.493739  
13 H 0.168842  
14 H 0.167043  
15 H 0.160510  
16 H 0.163865  
17 H 0.192261  
18 C -0.508181  
19 H 0.186906  
20 H 0.178505  
21 H 0.169247  
22 H 0.187939  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 49.5550 1.8050
2 A 75.7404 6.4667
3 A 108.6037 10.5849
4 A 173.7348 23.1265
5 A 216.2404 1.4656
6 A 228.6611 0.0450
7 A 270.2455 5.1493
8 A 272.6435 1.7178
9 A 313.4329 3.4800
10 A 356.0085 57.3229
11 A 367.9219 10.8000
12 A 452.1896 22.7887
13 A 502.6709 3.6636
14 A 546.2424 54.7957
15 A 688.7191 9.0045
16 A 786.4172 21.4717
17 A 810.0947 14.9150
18 A 836.6060 20.1586
19 A 886.7717 56.4638
20 A 941.5622 11.3053
21 A 1000.6516 17.2865
22 A 1023.2263 15.1738
23 A 1045.7728 10.2411
24 A 1083.1654 33.3613
25 A 1117.4075 30.4190
26 A 1126.9105 32.7043
27 A 1140.0466 28.5576
28 A 1226.0225 9.9256
29 A 1239.3506 0.3106
30 A 1301.7142 4.1883
31 A 1327.0106 5.4624
32 A 1357.1155 171.8926
33 A 1375.2076 36.3677
34 A 1410.6814 50.4380
35 A 1424.7909 58.5926
36 A 1442.2757 36.2468
37 A 1460.2623 430.7717
38 A 1464.4105 48.8950
39 A 1472.0836 21.7337
40 A 1537.1555 3.6042
41 A 1547.6418 12.1193
42 A 1553.4086 8.6678
43 A 1560.2167 18.5451
44 A 1568.5795 2.5286
45 A 1672.3542 46.9964
46 A 1720.8065 59.4037
47 A 1777.5875 440.1688
48 A 3054.2543 16.9359
49 A 3065.8989 425.4707
50 A 3099.1507 39.1162
51 A 3102.0542 29.1720
52 A 3107.0128 15.6538
53 A 3170.4776 3.1576
54 A 3173.5459 11.6731
55 A 3187.5211 37.8632
56 A 3188.9393 39.4431
57 A 3198.6512 52.1406
58 A 3209.5871 25.4778
59 A 3499.2665 104.9486
60 A 3574.9119 122.6332
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, YOU FIND OUT IT'S YOUR LEASH.