WebMO Job Summary

269279: C26H28O2N2 Ugi Model rotamer CREST 2, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Methanol)
Method B3LYP
Stoichiometry C26H28N2O2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -1267.99975719 Hartree
ZPE 0.483528 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1267.488406 Hartree
Enthalpy -1267.487462 Hartree
Free Energy -1267.577735 Hartree
Cv 107.812 cal/mol-K
Entropy 189.995 cal/mol-K
Dipole Moment 5.4888 Debye
Server class (270224)
CPU time 1406607.2 sec

Geometry Sequence Energies

Step Energy (au)  
0 -1267.98170038  
1 -1267.98951703  
2 -1267.99081611  
3 -1267.99244430  
4 -1267.99525469  
5 -1267.99537067  
6 -1267.99556778  
7 -1267.99601792  
8 -1267.99616083  
9 -1267.99625723  
10 -1267.99630218  
11 -1267.99633446  
12 -1267.99637437  
13 -1267.99641410  
14 -1267.99641785  
15 -1267.99643811  
16 -1267.99645174  
17 -1267.99645938  
18 -1267.99646314  
19 -1267.99646357  
20 -1267.99646399  
21 -1267.99646701  
22 -1267.99646790  
23 -1267.99647002  
24 -1267.99647199  
25 -1267.99647485  
26 -1267.99648266  
27 -1267.94970265  
28 -1267.99582923  
29 -1267.99648555  
30 -1267.99638599  
31 -1267.95621241  
32 -1267.95598186  
33 -1267.97346485  
34 -1267.98624386  
35 -1267.99316174  
36 -1267.99648551  
37 -1267.99605059  
38 -1267.96117747  
39 -1267.99421171  
40 -1267.99648557  
41 -1267.99658363  
42 -1267.99155690  
43 -1267.99678578  
44 -1267.99581857  
45 -1267.99722979  
46 -1267.99794059  
47 -1267.99818923  
48 -1267.99839765  
49 -1267.99751990  
50 -1267.99833347  
51 -1267.99844882  
52 -1267.99847214  
53 -1267.99849342  
54 -1267.99849556  
55 -1267.95073426  
56 -1267.99876977  
57 -1267.99843467  
58 -1267.99875012  
59 -1267.99884205  
60 -1267.99323927  
61 -1267.99915934  
62 -1267.99941518  
63 -1267.99965106  
64 -1267.99968082  
65 -1267.99977044  
66 -1267.99973272  
67 -1267.99974868  
68 -1267.99974116  
69 -1267.99977345  
70 -1267.99977658  
71 -1267.99975380  
72 -1267.99975242  
73 -1267.99975539  
74 -1267.99975670  
75 -1267.99975755  
76 -1267.99975714  
77 -1267.99975711  
78 -1267.99976693  
79 -1267.99975640  
80 -1267.99975716  
81 -1267.99975719  
82 -1267.99975719  
83 -1267.99975719  
84 -1267.99975719  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.15584 0.00519826286
b 0.14508 0.00483934789
c 0.10993 0.00366687010

Partial Charges

Atom Symbol Charge
1 C 0.391555  
2 C -0.513403  
3 H 0.150210  
4 H 0.131331  
5 H 0.130775  
6 C -0.537789  
7 H 0.143293  
8 H 0.140753  
9 H 0.139692  
10 C -0.457830  
11 H 0.130113  
12 H 0.133238  
13 H 0.149549  
14 N -0.198633  
15 C -0.074099  
16 C -0.179731  
17 C 0.542877  
18 C -0.175377  
19 C -0.308258  
20 C -0.107124  
21 C -0.291588  
22 C 0.068217  
23 H 0.114651  
24 H 0.105784  
25 H 0.106794  
26 H 0.104792  
27 H 0.124632  
28 N 0.290423  
29 C -0.494503  
30 C 0.754678  
31 C -0.116173  
32 C -0.163936  
33 C -0.127141  
34 C -0.243862  
35 C -0.480659  
36 H 0.130529  
37 H 0.109986  
38 H 0.106926  
39 H 0.106461  
40 H 0.108613  
41 H 0.180259  
42 H 0.153243  
43 C 0.120009  
44 C 0.303052  
45 C -0.134158  
46 C -0.211229  
47 C -0.087397  
48 C -0.337294  
49 C -0.063511  
50 H 0.133377  
51 H 0.110590  
52 H 0.111748  
53 H 0.110177  
54 H 0.128946  
55 O -0.474318  
56 H 0.171046  
57 O -0.482773  
58 H 0.322467  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 17.7279 0.2188
2 A 22.8834 0.2366
3 A 26.5477 0.0728
4 A 30.0162 0.9863
5 A 32.8077 0.2282
6 A 41.3282 0.1967
7 A 46.1091 0.5389
8 A 51.3270 1.6402
9 A 62.5949 0.8053
10 A 87.8714 1.5745
11 A 96.6923 1.8510
12 A 112.8588 9.6883
13 A 120.3986 7.7221
14 A 146.5754 2.3916
15 A 180.7149 3.9291
16 A 186.0310 1.9481
17 A 205.1012 7.6582
18 A 206.9745 3.1582
19 A 214.1569 0.3805
20 A 230.5117 5.9399
21 A 243.1403 2.1830
22 A 260.3194 0.7824
23 A 278.5396 0.1978
24 A 301.8449 12.9127
25 A 320.1463 10.9820
26 A 323.5295 3.1373
27 A 344.5326 2.5769
28 A 354.6293 3.3288
29 A 390.6740 14.7437
30 A 394.9484 2.4583
31 A 412.5775 2.1777
32 A 413.0588 0.3057
33 A 413.4986 1.4489
34 A 416.4544 0.1811
35 A 454.5340 0.5111
36 A 455.5899 23.7103
37 A 472.0389 0.1331
38 A 488.8801 10.2219
39 A 513.0124 48.9837
40 A 570.6153 24.7108
41 A 607.7167 31.9330
42 A 630.2574 34.8173
43 A 632.5587 6.5757
44 A 633.6554 3.9244
45 A 635.9200 1.5882
46 A 658.1778 30.0624
47 A 681.6178 11.5901
48 A 700.9738 75.8714
49 A 709.0077 44.9369
50 A 711.7857 77.6492
51 A 714.1837 85.6392
52 A 727.7464 25.4520
53 A 747.1159 81.5114
54 A 756.1763 63.2138
55 A 769.6185 27.6630
56 A 781.0193 16.8884
57 A 801.1697 19.7854
58 A 808.3501 18.3482
59 A 830.7922 11.6725
60 A 853.1285 0.4909
61 A 859.9779 0.1712
62 A 861.1260 0.8775
63 A 877.8455 10.1720
64 A 908.4439 1.6402
65 A 924.9112 0.3979
66 A 929.2259 1.1580
67 A 933.3260 7.0110
68 A 934.3507 2.8998
69 A 946.2138 11.8597
70 A 963.2104 30.3652
71 A 968.4937 0.1884
72 A 987.8137 0.5122
73 A 990.8380 0.1115
74 A 993.1773 1.2354
75 A 994.9947 22.7157
76 A 1002.1083 10.6042
77 A 1008.4116 1.2925
78 A 1011.1890 1.4280
79 A 1014.0454 0.2286
80 A 1018.8955 4.7132
81 A 1019.2501 0.1776
82 A 1021.0003 0.9639
83 A 1047.4035 14.1154
84 A 1048.2010 7.8193
85 A 1050.5521 10.7573
86 A 1052.8323 0.5766
87 A 1068.7595 1.0699
88 A 1101.2755 20.8261
89 A 1105.0781 15.9802
90 A 1107.8117 10.5958
91 A 1147.9290 39.6197
92 A 1175.7668 41.2497
93 A 1178.6246 0.7502
94 A 1179.5084 2.1202
95 A 1180.8010 0.5914
96 A 1197.6151 5.5238
97 A 1199.6448 4.3434
98 A 1202.2242 0.7178
99 A 1208.4498 3.7722
100 A 1220.5058 9.8543
101 A 1237.2827 108.2363
102 A 1244.8503 26.6959
103 A 1249.5062 3.5340
104 A 1267.9870 102.5896
105 A 1271.5264 36.4112
106 A 1315.0478 11.1895
107 A 1318.6118 33.4217
108 A 1328.6728 102.5604
109 A 1331.5252 13.2609
110 A 1351.5427 173.1667
111 A 1358.1322 21.9519
112 A 1366.6111 15.4457
113 A 1369.4721 22.6610
114 A 1392.2486 17.2054
115 A 1395.9463 29.1959
116 A 1397.2336 21.9329
117 A 1421.9409 16.1472
118 A 1461.6181 216.3559
119 A 1472.0307 0.4929
120 A 1477.7940 17.0242
121 A 1482.1075 16.7144
122 A 1484.2362 5.7183
123 A 1485.7890 0.9383
124 A 1488.7471 27.6595
125 A 1489.7576 18.2047
126 A 1490.8159 20.2508
127 A 1498.2547 8.5496
128 A 1513.0220 25.7559
129 A 1527.8677 5.9972
130 A 1531.5309 4.2058
131 A 1531.6511 29.5142
132 A 1579.3464 613.6040
133 A 1609.7898 96.2304
134 A 1619.5081 7.8101
135 A 1621.2703 13.9880
136 A 1624.9768 180.4834
137 A 1636.0358 5.9596
138 A 1638.0076 48.0164
139 A 1639.4586 1.4578
140 A 1677.2340 704.0404
141 A 3025.5526 29.1382
142 A 3030.0454 49.3057
143 A 3037.0807 26.5979
144 A 3049.7350 40.1624
145 A 3085.9995 5.5104
146 A 3086.5816 13.4791
147 A 3089.8339 63.4944
148 A 3093.9758 36.6773
149 A 3104.4538 68.9903
150 A 3117.1911 12.0312
151 A 3122.8234 27.5986
152 A 3139.8807 6.2237
153 A 3158.8287 8.5184
154 A 3162.4874 3.2572
155 A 3162.5032 2.8648
156 A 3167.5657 0.8178
157 A 3168.9884 2.7978
158 A 3170.8731 10.4701
159 A 3173.4578 0.7065
160 A 3177.2642 36.2343
161 A 3179.0849 41.5615
162 A 3180.2970 16.0573
163 A 3186.8371 33.8114
164 A 3187.2092 26.7095
165 A 3188.9695 19.1495
166 A 3193.5941 14.6389
167 A 3195.4434 8.3897
168 A 3434.3212 510.8134
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS.