WebMO Job Summary

237240: C15H15O4N Knoevenagel 1 alcohol intermediate (H2O), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C15H15NO4
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -936.457543151 Hartree
ZPE 0.276505 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -936.163001 Hartree
Enthalpy -936.162057 Hartree
Free Energy -936.230294 Hartree
Cv 68.186 cal/mol-K
Entropy 143.615 cal/mol-K
Dipole Moment 7.8017 Debye
Server class (238145)
CPU time 32925.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -936.457543148  
1 -936.457543143  
2 -936.457542976  
3 -936.457543151  
4 -936.457543151  
5 -936.457543151  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.51719 0.05060801096
b 0.10028 0.00334498075
c 0.09690 0.00323223608

Partial Charges

Atom Symbol Charge
1 C -0.553097  
2 C 0.056703  
3 C 0.850818  
4 C -0.548708  
5 C -0.333745  
6 C 0.259339  
7 C -0.099610  
8 C -0.260507  
9 H 0.083831  
10 H 0.093048  
11 O -0.448034  
12 C -0.166073  
13 H 0.134694  
14 H 0.134036  
15 H 0.138941  
16 H 0.088775  
17 H 0.108356  
18 O -0.418454  
19 H 0.273950  
20 H 0.085139  
21 C 1.052657  
22 C -0.385949  
23 C -0.384632  
24 C 0.710615  
25 C -0.333670  
26 C -0.495188  
27 H 0.104972  
28 H 0.137899  
29 N -0.074386  
30 O -0.145380  
31 O -0.146508  
32 H 0.136419  
33 H 0.089006  
34 H 0.123631  
35 H 0.131111  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 18.7736 0.0913
2 A 26.1875 0.3000
3 A 30.8214 0.5714
4 A 46.0751 1.7749
5 A 58.9050 0.6959
6 A 65.8616 0.9333
7 A 100.0181 2.1375
8 A 144.1146 1.2661
9 A 158.1254 3.1051
10 A 176.8800 2.3174
11 A 219.7675 2.3463
12 A 240.2502 2.2808
13 A 276.8913 13.6153
14 A 287.1697 22.0728
15 A 299.9326 4.2484
16 A 318.5747 92.4734
17 A 366.6462 9.1292
18 A 371.9651 3.5719
19 A 421.6802 0.0082
20 A 426.2957 4.0952
21 A 428.6784 0.1414
22 A 451.2539 2.2066
23 A 501.2216 2.9363
24 A 532.8860 1.3325
25 A 546.3512 2.4470
26 A 549.9446 37.0094
27 A 574.8715 31.6642
28 A 648.2991 0.6567
29 A 650.8462 2.3992
30 A 655.9812 5.3431
31 A 714.0353 16.5598
32 A 747.2493 2.9883
33 A 763.0695 18.2940
34 A 781.9951 6.0530
35 A 820.8160 15.9727
36 A 824.4703 5.7356
37 A 842.8264 3.9993
38 A 846.4916 0.1648
39 A 854.2674 57.5861
40 A 872.0178 30.0323
41 A 887.4393 15.1641
42 A 900.1474 12.3542
43 A 956.7133 2.7896
44 A 969.7280 0.0830
45 A 983.9674 3.5886
46 A 992.2449 2.1115
47 A 1004.2121 9.2548
48 A 1027.7869 2.2782
49 A 1036.8968 7.8834
50 A 1048.3516 52.9230
51 A 1059.0129 60.9361
52 A 1121.5059 57.7502
53 A 1127.2899 10.6092
54 A 1136.0378 1.9817
55 A 1170.6323 0.8971
56 A 1184.2669 10.9878
57 A 1193.3569 66.4565
58 A 1203.6875 9.3973
59 A 1204.5113 5.8248
60 A 1214.2997 0.0615
61 A 1223.7195 4.9846
62 A 1274.8784 270.0934
63 A 1290.1545 50.1491
64 A 1300.6686 82.7648
65 A 1333.3983 31.7190
66 A 1335.8613 0.2689
67 A 1342.0947 8.3589
68 A 1354.3113 21.0883
69 A 1365.0626 459.1944
70 A 1386.0969 2.0954
71 A 1390.8779 26.7070
72 A 1449.3551 0.1464
73 A 1455.4198 3.2209
74 A 1475.8831 8.0707
75 A 1481.3840 4.7514
76 A 1494.5029 9.0567
77 A 1504.5373 34.5879
78 A 1529.2207 13.4468
79 A 1546.0975 127.2792
80 A 1559.2791 235.3180
81 A 1614.4323 12.4533
82 A 1636.2609 46.8992
83 A 1637.9599 40.4587
84 A 1648.9397 75.0601
85 A 2984.8455 25.4800
86 A 3007.2970 55.0776
87 A 3042.9059 19.6135
88 A 3065.0775 33.0209
89 A 3087.5191 8.7704
90 A 3132.7421 20.8695
91 A 3152.9135 10.9893
92 A 3165.9727 8.5532
93 A 3172.7217 4.6571
94 A 3188.8984 4.6709
95 A 3191.7779 2.5998
96 A 3203.7995 7.8397
97 A 3219.6947 1.3187
98 A 3220.1915 2.2250
99 A 3820.0964 32.1023
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK