WebMO Job Summary

93704: C15H15O2N Z-imine o-vanilin p-toluidine conformer 2, 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 -785.799493491 Hartree
ZPE 0.268345 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -785.514595 Hartree
Enthalpy -785.513651 Hartree
Free Energy -785.577510 Hartree
Cv 62.942 cal/mol-K
Entropy 134.403 cal/mol-K
Dipole Moment 5.3640 Debye
Server class (94464)
CPU time 5538.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -785.795174532  
1 -785.797859040  
2 -785.798717499  
3 -785.799232116  
4 -785.799347102  
5 -785.799471937  
6 -785.799484357  
7 -785.799487405  
8 -785.799487923  
9 -785.799488170  
10 -785.799488455  
11 -785.799489001  
12 -785.799489630  
13 -785.799490701  
14 -785.799491989  
15 -785.799492939  
16 -785.799493288  
17 -785.799493373  
18 -785.799493431  
19 -785.799493476  
20 -785.799493491  
21 -785.799493491  
22 -785.799493491  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.99728 0.03326568009
b 0.19698 0.00657054555
c 0.17848 0.00595345197

Partial Charges

Atom Symbol Charge
1 C -0.214890  
2 O -0.553432  
3 C 0.355637  
4 C -0.197472  
5 C -0.145276  
6 C -0.180394  
7 C 0.090938  
8 C 0.230556  
9 O -0.649240  
10 H 0.429904  
11 C 0.002076  
12 N -0.431463  
13 C 0.231409  
14 C -0.138708  
15 C -0.191050  
16 C 0.178601  
17 C -0.189761  
18 C -0.151992  
19 H 0.129806  
20 H 0.118798  
21 C -0.529108  
22 H 0.152666  
23 H 0.152111  
24 H 0.162639  
25 H 0.118513  
26 H 0.130356  
27 H 0.163216  
28 H 0.159802  
29 H 0.133382  
30 H 0.137570  
31 H 0.174056  
32 H 0.160472  
33 H 0.160277  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 19.54 (20.3560) 0.4308
2 A 34.10 (35.5193) 0.2766
3 A 37.42 (38.9781) 0.2721
4 A 49.93 (52.0064) 1.3353
5 A 58.97 (61.4233) 1.5238
6 A 108.35 (112.8607) 1.9024
7 A 123.56 (128.7098) 1.0400
8 A 152.94 (159.3150) 0.2361
9 A 184.86 (192.5607) 0.1067
10 A 219.82 (228.9821) 1.4721
11 A 236.84 (246.7111) 0.6553
12 A 266.53 (277.6314) 0.4381
13 A 293.04 (305.2478) 1.9650
14 A 305.00 (317.7072) 0.9058
15 A 342.73 (357.0135) 0.4652
16 A 347.50 (361.9805) 5.3606
17 A 400.68 (417.3701) 1.4508
18 A 411.81 (428.9668) 5.9690
19 A 431.11 (449.0739) 1.0872
20 A 460.46 (479.6417) 103.3395
21 A 481.74 (501.8150) 0.9748
22 A 495.67 (516.3183) 6.2324
23 A 515.56 (537.0377) 12.3806
24 A 537.96 (560.3718) 1.8342
25 A 543.95 (566.6139) 3.5784
26 A 589.67 (614.2401) 10.0715
27 A 630.38 (656.6479) 3.8862
28 A 648.63 (675.6602) 11.6627
29 A 686.15 (714.7402) 6.3906
30 A 688.30 (716.9759) 4.9492
31 A 701.52 (730.7517) 4.5733
32 A 745.99 (777.0698) 47.2424
33 A 771.88 (804.0372) 2.7170
34 A 800.06 (833.3990) 11.5039
35 A 809.58 (843.3132) 4.7119
36 A 811.54 (845.3564) 8.2753
37 A 825.85 (860.2645) 28.3873
38 A 856.11 (891.7807) 3.8875
39 A 882.33 (919.0919) 36.4781
40 A 913.45 (951.5083) 2.6857
41 A 917.90 (956.1415) 0.5678
42 A 919.67 (957.9934) 3.7866
43 A 944.96 (984.3364) 15.0811
44 A 977.35 (1018.0683) 0.1085
45 A 994.73 (1036.1772) 2.4048
46 A 1031.68 (1074.6644) 16.8421
47 A 1069.15 (1113.6976) 45.6232
48 A 1073.47 (1118.1943) 49.5885
49 A 1098.95 (1144.7357) 10.2316
50 A 1138.82 (1186.2732) 0.6849
51 A 1152.63 (1200.6514) 24.5311
52 A 1157.76 (1206.0013) 18.4249
53 A 1171.37 (1220.1796) 1.0762
54 A 1176.59 (1225.6106) 63.9130
55 A 1191.64 (1241.2889) 17.2933
56 A 1210.41 (1260.8411) 7.4510
57 A 1221.16 (1272.0413) 109.4746
58 A 1244.57 (1296.4314) 261.0758
59 A 1274.44 (1327.5445) 0.3121
60 A 1280.15 (1333.4933) 133.1675
61 A 1291.85 (1345.6756) 1.5616
62 A 1363.39 (1420.1981) 66.0248
63 A 1385.42 (1443.1457) 3.1049
64 A 1397.90 (1456.1474) 0.1752
65 A 1404.02 (1462.5192) 38.7598
66 A 1438.53 (1498.4650) 75.9622
67 A 1457.02 (1517.7270) 4.3219
68 A 1457.56 (1518.2871) 7.2216
69 A 1460.62 (1521.4827) 107.5343
70 A 1462.61 (1523.5496) 7.8781
71 A 1467.35 (1528.4936) 73.3593
72 A 1476.12 (1537.6238) 5.5807
73 A 1489.29 (1551.3480) 27.1306
74 A 1552.35 (1617.0319) 4.2250
75 A 1578.59 (1644.3669) 35.6758
76 A 1598.73 (1665.3403) 20.7856
77 A 1602.32 (1669.0813) 27.8915
78 A 1652.89 (1721.7638) 209.9365
79 A 2912.14 (3033.4843) 58.6121
80 A 2913.69 (3035.0894) 48.8829
81 A 2966.89 (3090.5126) 22.8474
82 A 2971.66 (3095.4794) 36.2910
83 A 2993.10 (3117.8168) 18.6535
84 A 3010.05 (3135.4739) 21.1784
85 A 3036.48 (3163.0048) 23.7674
86 A 3044.87 (3171.7365) 18.4562
87 A 3045.81 (3172.7182) 25.2164
88 A 3073.19 (3201.2345) 6.3670
89 A 3074.94 (3203.0670) 22.7732
90 A 3076.29 (3204.4738) 1.6100
91 A 3094.18 (3223.1087) 11.0998
92 A 3114.95 (3244.7405) 2.6174
93 A 3544.52 (3692.2111) 131.3142
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

Sometimes the fool who rushes in gets the job done. -- Al Bernstein