WebMO Job Summary

262326: C20H24N2 dimine glyoxal mesitylamine (MeOH) C2, 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 C20H24N2
Symmetry C2
Basis 6-311+G(2d,p)
RB3LYP Energy -886.345188855 Hartree
ZPE 0.386821 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -885.934602 Hartree
Enthalpy -885.933658 Hartree
Free Energy -886.014389 Hartree
Cv 87.211 cal/mol-K
Entropy 169.915 cal/mol-K
Dipole Moment 0.0859 Debye
Server class (263271)
CPU time 52392.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -886.345179022  
1 -886.345187116  
2 -886.345187928  
3 -886.345188818  
4 -886.345188855  
5 -886.345188855  
6 -886.345188855  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.81573 0.02720982394
b 0.09296 0.00310081183
c 0.09010 0.00300541250

Partial Charges

Atom Symbol Charge
1 C -0.422502  
2 C 0.655597  
3 C -0.512068  
4 C 0.478255  
5 C -0.095124  
6 C 0.386180  
7 C -0.675699  
8 H 0.094273  
9 C -0.545285  
10 H 0.134024  
11 H 0.142728  
12 H 0.151302  
13 N -0.195110  
14 C -0.086580  
15 C -0.086580  
16 N -0.195110  
17 C -0.095124  
18 C 0.478255  
19 C -0.512068  
20 C 0.655597  
21 C -0.675699  
22 C 0.386180  
23 C -0.545285  
24 H 0.142728  
25 H 0.151302  
26 H 0.134024  
27 H 0.094273  
28 C -0.422502  
29 H 0.126925  
30 H 0.145574  
31 H 0.133527  
32 H 0.094401  
33 C -0.534243  
34 H 0.125700  
35 H 0.140544  
36 H 0.141082  
37 H 0.116501  
38 H 0.116501  
39 C -0.534243  
40 H 0.141082  
41 H 0.125700  
42 H 0.140544  
43 H 0.094401  
44 H 0.126925  
45 H 0.145574  
46 H 0.133527  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 14.2363 0.0036
2 A 24.7231 0.0242
3 B 24.9535 1.7597
4 A 27.2771 0.1237
5 B 29.2514 1.1712
6 B 59.0220 11.2986
7 A 59.8525 0.0832
8 B 102.9133 22.7625
9 A 135.3786 0.6543
10 B 136.2449 0.0710
11 A 139.3204 1.6958
12 A 145.1788 1.8953
13 B 147.6642 5.1436
14 A 176.7831 11.8629
15 B 186.2721 8.1624
16 A 187.7859 0.5009
17 B 219.9382 20.2551
18 A 227.7618 0.0075
19 B 228.8888 3.6609
20 A 247.3420 8.4380
21 B 275.4821 0.1969
22 A 277.4020 0.5982
23 B 302.3186 0.7142
24 B 318.1600 29.0827
25 A 324.2942 2.0748
26 A 386.0343 20.0373
27 B 401.5542 8.2821
28 B 431.0815 1.6304
29 A 433.0972 0.0197
30 B 511.0343 1.7439
31 A 514.2009 0.9906
32 B 520.8091 20.4241
33 A 521.4836 3.3532
34 B 539.1328 12.7993
35 A 543.2367 0.1329
36 B 571.6644 0.3670
37 A 572.7307 0.4995
38 A 584.5906 1.2726
39 B 600.1717 5.8818
40 A 605.6996 8.2261
41 B 625.4312 3.9150
42 B 750.0089 13.1185
43 A 761.1612 4.4892
44 B 795.4969 25.4805
45 A 833.3016 0.0403
46 A 876.0670 21.0196
47 B 876.8464 58.8514
48 A 902.9411 0.0321
49 B 902.9895 0.7078
50 A 939.6126 16.3226
51 B 948.4878 11.0268
52 B 971.0419 1.0187
53 A 972.0790 0.5825
54 A 984.8145 8.6238
55 B 1023.5962 5.5350
56 A 1027.5881 0.0744
57 B 1029.3012 16.3509
58 A 1032.9800 2.9676
59 B 1033.2432 4.2686
60 A 1052.4271 0.1334
61 B 1053.7479 2.9534
62 A 1059.4056 0.2845
63 B 1059.5274 5.3188
64 B 1061.7616 24.4445
65 A 1061.8011 3.7311
66 B 1062.9882 3.6672
67 A 1063.0037 9.4422
68 B 1162.4107 39.2234
69 A 1169.5667 0.3567
70 A 1174.1058 0.2383
71 B 1223.9738 71.8365
72 A 1230.9037 0.0731
73 B 1279.8809 1.5722
74 A 1280.6211 0.0244
75 B 1295.7357 1.1432
76 A 1297.3849 0.4365
77 B 1314.7004 6.8746
78 A 1314.9296 0.0083
79 B 1330.0365 9.9366
80 A 1379.9545 0.0229
81 B 1409.2249 0.4119
82 A 1409.2591 0.0001
83 B 1411.3090 1.1881
84 A 1411.3612 0.7687
85 A 1414.8441 0.0678
86 B 1414.8442 3.5427
87 B 1436.8155 2.7788
88 A 1437.5551 0.8666
89 B 1451.0436 1.5922
90 A 1454.1619 0.5925
91 B 1468.1617 15.2992
92 A 1468.1646 5.7442
93 B 1477.6942 16.7230
94 A 1477.7041 4.1320
95 B 1481.7724 28.1146
96 A 1482.0553 3.6053
97 A 1485.8515 5.1616
98 B 1485.8900 1.4102
99 B 1496.3696 18.3514
100 A 1496.3840 49.4978
101 B 1508.5732 94.6049
102 A 1508.6889 0.0027
103 A 1597.8372 15.8417
104 B 1598.2144 5.4777
105 A 1631.2296 0.0024
106 B 1635.3773 34.5755
107 A 1676.5227 0.3262
108 B 1678.8282 186.8261
109 B 3019.1991 116.9209
110 A 3019.2186 2.1732
111 B 3024.6545 24.0391
112 A 3024.6864 58.0925
113 B 3030.0471 24.4506
114 A 3030.0791 31.4469
115 A 3061.8478 1.3782
116 B 3062.0352 71.4765
117 B 3068.7361 46.0279
118 A 3068.7384 12.1541
119 B 3070.0889 33.9951
120 A 3070.1121 8.1976
121 A 3080.1390 26.1822
122 B 3080.2397 31.6920
123 B 3098.3863 18.2550
124 A 3098.3877 39.2403
125 B 3103.3153 16.9164
126 A 3103.3379 26.1257
127 B 3103.4685 79.4861
128 A 3103.5478 2.7601
129 B 3148.4143 25.9180
130 A 3148.4147 58.5181
131 B 3150.4630 63.9306
132 A 3150.5821 0.2565
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA