WebMO Job Summary

33153: C15H15O2N imine o-vanilin p-toluidine, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C15H15NO2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -786.046718916 Hartree
ZPE 0.265967 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -785.763972 Hartree
Enthalpy -785.763028 Hartree
Free Energy -785.828204 Hartree
Cv 63.428 cal/mol-K
Entropy 137.175 cal/mol-K
Dipole Moment 3.7597 Debye
Server class (33590)
CPU time 107903.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -785.951379970  
1 -786.013306221  
2 -786.039676147  
3 -786.041552922  
4 -786.042560462  
5 -786.043258971  
6 -786.043786514  
7 -786.044283882  
8 -786.045283500  
9 -786.045703891  
10 -786.046142190  
11 -786.046388316  
12 -786.046468616  
13 -786.046627548  
14 -786.046681552  
15 -786.046686279  
16 -786.046687477  
17 -786.046687650  
18 -786.046688066  
19 -786.046688562  
20 -786.046689350  
21 -786.046690704  
22 -786.046692854  
23 -786.046697839  
24 -786.046701018  
25 -786.046699802  
26 -786.046703895  
27 -786.046713497  
28 -786.046714751  
29 -786.046715010  
30 -786.046715151  
31 -786.046715423  
32 -786.046715872  
33 -786.046716316  
34 -786.046717069  
35 -786.046702478  
36 -786.046718115  
37 -786.046716538  
38 -786.046717437  
39 -786.046718307  
40 -786.046717531  
41 -786.034140733  
42 -786.030765646  
43 -786.012341257  
44 -786.023615223  
45 -786.033672594  
46 -786.040974540  
47 -786.044716006  
48 -786.046718311  
49 -786.046718064  
50 -786.046718803  
51 -786.046718887  
52 -786.046718912  
53 -786.046718916  
54 -786.046718916  
55 -786.046718916  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.44848 0.04831609206
b 0.14778 0.00492941020
c 0.13650 0.00455314990

Partial Charges

Atom Symbol Charge
1 C -0.487106  
2 C 0.718762  
3 C -0.402018  
4 C 0.358766  
5 C -0.090154  
6 C -0.130479  
7 C -0.636359  
8 H 0.076721  
9 H 0.085484  
10 N -0.163593  
11 C 0.133050  
12 C 0.772666  
13 C -0.347661  
14 C 0.213220  
15 C 0.144567  
16 C -0.519443  
17 C -0.203196  
18 H 0.120790  
19 H 0.083686  
20 H 0.090225  
21 O -0.565650  
22 C -0.135706  
23 H 0.140622  
24 H 0.140781  
25 H 0.141019  
26 O -0.511468  
27 H 0.321937  
28 H 0.101227  
29 H 0.089231  
30 H 0.078850  
31 H 0.115249  
32 H 0.128405  
33 H 0.137575  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 10.1030 0.1867
2 A 29.6442 0.1317
3 A 35.7240 2.8788
4 A 46.8743 1.1778
5 A 69.4847 1.0854
6 A 107.1181 2.6143
7 A 145.3114 2.3133
8 A 178.1092 3.4374
9 A 189.0770 0.9727
10 A 218.3796 2.8950
11 A 225.7547 0.3044
12 A 249.9931 1.8187
13 A 272.8997 6.0102
14 A 317.5167 8.1441
15 A 337.7379 1.7367
16 A 359.0069 3.2171
17 A 380.4355 2.8286
18 A 424.3280 2.2096
19 A 439.7588 85.7027
20 A 468.1806 4.4276
21 A 486.0175 4.4410
22 A 518.5365 8.6576
23 A 531.7003 12.1756
24 A 552.7928 3.1238
25 A 580.2762 9.8155
26 A 594.5152 6.0774
27 A 632.2837 3.1515
28 A 658.5415 0.1014
29 A 728.9610 3.2205
30 A 734.0328 22.6941
31 A 743.1869 41.8471
32 A 792.8873 13.8070
33 A 801.5106 15.4213
34 A 832.2374 16.0640
35 A 840.8930 5.8520
36 A 845.0805 23.5033
37 A 884.0469 5.3673
38 A 892.6800 0.0433
39 A 933.8222 44.3873
40 A 955.8386 3.1431
41 A 972.4162 0.4201
42 A 975.1460 0.7037
43 A 1003.0088 7.4060
44 A 1013.1668 3.0651
45 A 1034.8357 2.7280
46 A 1063.7169 7.1941
47 A 1095.3923 50.4539
48 A 1102.8295 58.6524
49 A 1137.4947 7.4144
50 A 1172.8552 0.7398
51 A 1188.6738 21.7548
52 A 1194.3232 8.2231
53 A 1207.9752 7.2283
54 A 1221.8582 22.3577
55 A 1233.1943 18.6322
56 A 1246.1054 132.6586
57 A 1258.8997 110.1359
58 A 1283.9279 220.4139
59 A 1307.2718 53.9057
60 A 1316.5879 53.3151
61 A 1338.6862 4.9424
62 A 1395.6442 51.7325
63 A 1407.3037 18.1313
64 A 1415.7452 0.1061
65 A 1442.7986 0.3585
66 A 1475.3707 48.5575
67 A 1487.0758 6.4566
68 A 1491.8941 9.6722
69 A 1496.3208 7.3965
70 A 1500.5576 137.9267
71 A 1508.4762 46.0278
72 A 1512.0411 7.6886
73 A 1539.2358 54.4054
74 A 1599.0505 2.5188
75 A 1619.7832 71.7006
76 A 1636.9224 8.0932
77 A 1652.7854 14.1976
78 A 1676.0182 98.9297
79 A 3013.8740 59.5061
80 A 3019.0565 47.1967
81 A 3060.2802 23.3967
82 A 3065.4441 17.6134
83 A 3073.9847 28.1283
84 A 3095.5672 16.6932
85 A 3135.1706 18.3268
86 A 3151.5753 14.6110
87 A 3152.1741 25.5425
88 A 3176.9314 12.3749
89 A 3176.9783 3.2165
90 A 3183.2900 6.6740
91 A 3200.2719 2.6018
92 A 3205.1160 7.6850
93 A 3765.5197 152.1987
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES"