WebMO Job Summary

93778: C15H15O2N E-imine o-vanilin p-toluidine conformer 1 C1, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C15H15NO2
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -785.818125895 Hartree
ZPE 0.268541 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -785.533421 Hartree
Enthalpy -785.532476 Hartree
Free Energy -785.595206 Hartree
Cv 61.951 cal/mol-K
Entropy 132.025 cal/mol-K
Dipole Moment 1.9414 Debye
Server class (94538)
CPU time 8006 sec

Geometry Sequence Energies

Step Energy (au)  
0 -785.817029831  
1 -785.817265417  
2 -785.817388839  
3 -785.817600449  
4 -785.817893509  
5 -785.817752571  
6 -785.814313984  
7 -785.817432636  
8 -785.818027410  
9 -785.818059309  
10 -785.818083481  
11 -785.818084519  
12 -785.818084910  
13 -785.818085041  
14 -785.818085385  
15 -785.818086290  
16 -785.818087913  
17 -785.818090819  
18 -785.818078788  
19 -785.818097129  
20 -785.818098083  
21 -785.794299915  
22 -785.818102218  
23 -785.818116719  
24 -785.818115712  
25 -785.818123539  
26 -785.818124298  
27 -785.818125181  
28 -785.818125751  
29 -785.818125863  
30 -785.818125886  
31 -785.818125894  
32 -785.818125895  
33 -785.818125895  
34 -785.818125895  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.34927 0.04500680267
b 0.15745 0.00525196668
c 0.14318 0.00477597072

Partial Charges

Atom Symbol Charge
1 C -0.214727  
2 O -0.493565  
3 C 0.353759  
4 C -0.202737  
5 C -0.146646  
6 C -0.199979  
7 C 0.091122  
8 C 0.254294  
9 O -0.640157  
10 H 0.439237  
11 C 0.096070  
12 N -0.585351  
13 C 0.285500  
14 C -0.156781  
15 C -0.196411  
16 C 0.184010  
17 C -0.188001  
18 C -0.151518  
19 H 0.138726  
20 H 0.126318  
21 C -0.531228  
22 H 0.160544  
23 H 0.165797  
24 H 0.156163  
25 H 0.124869  
26 H 0.132018  
27 H 0.137755  
28 H 0.126124  
29 H 0.127854  
30 H 0.135270  
31 H 0.172556  
32 H 0.149582  
33 H 0.149533  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 21.34 (22.2328) 0.2458
2 A 31.43 (32.7437) 0.4517
3 A 40.42 (42.1067) 1.5221
4 A 57.24 (59.6215) 0.6539
5 A 77.08 (80.2943) 2.8625
6 A 118.01 (122.9254) 1.3015
7 A 149.04 (155.2534) 0.2107
8 A 169.11 (176.1571) 0.3789
9 A 198.76 (207.0450) 0.0771
10 A 220.56 (229.7480) 3.2278
11 A 239.81 (249.7984) 0.4009
12 A 280.48 (292.1678) 2.3880
13 A 295.09 (307.3871) 2.3152
14 A 323.84 (337.3308) 2.9812
15 A 335.38 (349.3591) 0.3927
16 A 354.39 (369.1610) 0.1541
17 A 374.29 (389.8820) 1.8707
18 A 407.79 (424.7806) 1.0854
19 A 466.19 (485.6131) 3.3731
20 A 471.54 (491.1872) 2.1749
21 A 499.36 (520.1680) 5.0892
22 A 507.36 (528.5047) 4.0055
23 A 534.97 (557.2569) 1.6879
24 A 563.60 (587.0797) 2.7281
25 A 566.01 (589.5902) 7.0995
26 A 599.13 (624.0949) 4.8490
27 A 631.78 (658.1093) 0.3124
28 A 692.34 (721.1904) 8.4150
29 A 698.62 (727.7322) 14.7063
30 A 706.39 (735.8204) 12.9508
31 A 743.00 (773.9540) 28.4935
32 A 758.63 (790.2353) 5.7612
33 A 781.03 (813.5761) 69.9375
34 A 804.41 (837.9322) 39.5822
35 A 815.56 (849.5453) 16.9500
36 A 821.38 (855.6010) 6.0586
37 A 844.99 (880.1967) 0.8301
38 A 850.65 (886.0887) 17.9880
39 A 900.58 (938.1011) 0.3396
40 A 915.63 (953.7847) 0.8716
41 A 928.46 (967.1466) 0.6957
42 A 961.73 (1001.8007) 14.3485
43 A 967.42 (1007.7341) 34.8740
44 A 979.09 (1019.8860) 2.0136
45 A 995.04 (1036.4986) 4.4679
46 A 1032.13 (1075.1308) 12.4567
47 A 1072.14 (1116.8079) 20.7683
48 A 1095.05 (1140.6720) 23.4948
49 A 1103.82 (1149.8121) 6.8673
50 A 1138.11 (1185.5266) 0.8544
51 A 1154.28 (1202.3713) 1.9204
52 A 1161.33 (1209.7232) 11.2423
53 A 1177.16 (1226.2109) 4.4302
54 A 1186.28 (1235.7036) 95.5791
55 A 1192.85 (1242.5564) 31.3329
56 A 1225.71 (1276.7769) 9.0729
57 A 1249.71 (1301.7821) 407.5746
58 A 1278.14 (1331.3989) 36.8268
59 A 1285.26 (1338.8105) 15.6690
60 A 1295.56 (1349.5391) 6.9263
61 A 1335.16 (1390.7908) 17.0186
62 A 1357.71 (1414.2827) 28.7713
63 A 1385.67 (1443.4095) 2.6406
64 A 1401.63 (1460.0264) 1.3836
65 A 1418.71 (1477.8254) 26.8586
66 A 1438.75 (1498.6941) 117.5224
67 A 1455.81 (1516.4733) 9.0948
68 A 1456.35 (1517.0291) 227.8212
69 A 1460.10 (1520.9416) 5.3620
70 A 1462.42 (1523.3515) 4.9613
71 A 1473.35 (1534.7408) 7.4078
72 A 1481.14 (1542.8576) 10.8203
73 A 1496.59 (1558.9447) 76.0444
74 A 1557.18 (1622.0610) 4.0879
75 A 1570.36 (1635.7963) 19.0445
76 A 1591.28 (1657.5841) 125.7216
77 A 1613.95 (1681.1986) 16.6669
78 A 1619.01 (1686.4695) 172.4202
79 A 2898.32 (3019.0866) 76.0485
80 A 2918.00 (3039.5862) 45.8700
81 A 2940.12 (3062.6228) 51.7080
82 A 2952.88 (3075.9182) 46.7125
83 A 2970.74 (3094.5226) 22.4700
84 A 2998.94 (3123.8943) 16.6310
85 A 3031.39 (3157.6953) 28.9107
86 A 3044.19 (3171.0364) 479.4683
87 A 3050.29 (3177.3846) 14.1828
88 A 3051.66 (3178.8139) 10.5381
89 A 3056.07 (3183.4053) 24.0646
90 A 3072.72 (3200.7492) 12.2604
91 A 3077.20 (3205.4126) 22.1889
92 A 3079.34 (3207.6455) 7.2769
93 A 3097.26 (3226.3089) 11.7502
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT)