WebMO Job Summary

256128: John Determan - E2 Knoevenagel TS aug-cc-pVDZ, Import - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/aug-cc-pVDZ opt(TS,NoEigenTest,calcFC) freq SCRF=(PCM,Solvent=Water)
Method B3LYP
Stoichiometry C15H16NO5(1-)
Symmetry C1
Basis Aug-CC-pVDZ
RB3LYP Energy -1012.24869025 Hartree
ZPE 0.280891 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1011.947123 Hartree
Enthalpy -1011.946178 Hartree
Free Energy -1012.020431 Hartree
Cv 76.478 cal/mol-K
Entropy 156.279 cal/mol-K
Dipole Moment 16.8479 Debye
Server (0)
CPU time 913411.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -1012.16824842  
1 -1012.18171835  
2 -1012.19557210  
3 -1012.20927322  
4 -1012.22239929  
5 -1012.23396451  
6 -1012.24225347  
7 -1012.24402639  
8 -1012.24385423  
9 -1012.24628923  
10 -1012.24682017  
11 -1012.24617473  
12 -1012.24579137  
13 -1012.24505798  
14 -1012.24464842  
15 -1012.24692413  
16 -1012.24645565  
17 -1012.24761732  
18 -1012.24503655  
19 -1012.24385796  
20 -1012.24591323  
21 -1012.24620640  
22 -1012.24620305  
23 -1012.24700616  
24 -1012.24735274  
25 -1012.24737829  
26 -1012.24689939  
27 -1012.24704804  
28 -1012.24761857  
29 -1012.24768914  
30 -1012.24783645  
31 -1012.24806570  
32 -1012.24817092  
33 -1012.24817303  
34 -1012.24798025  
35 -1012.24800771  
36 -1012.24843935  
37 -1012.24864395  
38 -1012.24868297  
39 -1012.24851403  
40 -1012.24868549  
41 -1012.24869467  
42 -1012.24869380  
43 -1012.24831201  
44 -1012.24865000  
45 -1012.24862582  
46 -1012.24868960  
47 -1012.24869233  
48 -1012.24869525  
49 -1012.24851382  
50 -1012.24866828  
51 -1012.24869179  
52 -1012.24869031  
53 -1012.24844357  
54 -1012.24866811  
55 -1012.24867871  
56 -1012.24869473  
57 -1012.24867994  
58 -1012.24869033  
59 -1012.24869153  
60 -1012.24868133  
61 -1012.24869507  
62 -1012.24797611  
63 -1012.24862805  
64 -1012.24867772  
65 -1012.24868683  
66 -1012.24868912  
67 -1012.24869020  
68 -1012.24810773  
69 -1012.24862769  
70 -1012.24868396  
71 -1012.24869145  
72 -1012.24867277  
73 -1012.24869588  
74 -1012.24869152  
75 -1012.24837140  
76 -1012.24865382  
77 -1012.24867960  
78 -1012.24868965  
79 -1012.24869382  
80 -1012.24869211  
81 -1012.24869338  
82 -1012.24869617  
83 -1012.24851734  
84 -1012.24867753  
85 -1012.24867861  
86 -1012.24868871  
87 -1012.24868847  
88 -1012.24869016  
89 -1012.24869090  
90 -1012.24689925  
91 -1012.24735658  
92 -1012.24740228  
93 -1012.24756634  
94 -1012.24768106  
95 -1012.24784146  
96 -1012.24741233  
97 -1012.24781416  
98 -1012.24786291  
99 -1012.24779780  
100 -1012.24785244  
101 -1012.24712689  
102 -1012.24827430  
103 -1012.24856057  
104 -1012.24868093  
105 -1012.24868890  
106 -1012.24869248  
107 -1012.24764815  
108 -1012.24860162  
109 -1012.24867902  
110 -1012.24868787  
111 -1012.24778279  
112 -1012.24860087  
113 -1012.24863284  
114 -1012.24868642  
115 -1012.24869152  
116 -1012.24869041  
117 -1012.24869038  
118 -1012.24869025  
119 -1012.24869025  
120 -1012.24869025  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.05850 0.03530775948
b 0.09614 0.00320688521
c 0.09549 0.00318520355

Partial Charges

Atom Symbol Charge
1 C 1.292373  
2 O -0.690119  
3 C 0.392879  
4 C 0.892315  
5 C 0.488329  
6 C 1.201801  
7 C 1.584081  
8 C -0.532296  
9 C 1.888544  
10 C 1.352786  
11 C 0.494223  
12 C 0.489169  
13 C 0.428954  
14 C 0.693636  
15 H -1.142753  
16 H -0.891524  
17 N 0.734597  
18 O -0.802172  
19 O -0.801520  
20 H -0.948504  
21 H -1.225846  
22 H -0.643777  
23 H -0.746160  
24 C 1.764729  
25 C 0.521980  
26 H -0.957772  
27 H -1.269215  
28 H -1.130852  
29 H -1.229743  
30 H -0.565488  
31 H -0.189401  
32 H -0.194448  
33 O -0.742078  
34 H 0.121844  
35 H 0.178085  
36 O -0.779321  
37 H -0.037335  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -1147.1103 19823.2847
2 A 20.2922 3.9322
3 A 23.9174 1.6974
4 A 33.6205 1.7391
5 A 38.5344 2.0335
6 A 49.6646 21.0894
7 A 73.0093 9.7126
8 A 81.5042 1.6282
9 A 93.0089 1.1019
10 A 113.0019 105.5782
11 A 114.4822 14.0027
12 A 129.5599 8.6370
13 A 156.4984 6.8673
14 A 179.0300 1.2144
15 A 229.1760 0.4779
16 A 249.9725 4.3241
17 A 270.9959 12.5637
18 A 280.6789 6.5246
19 A 298.4488 26.2048
20 A 319.4064 185.8219
21 A 326.7519 19.4328
22 A 397.5561 1.3818
23 A 424.2088 0.4645
24 A 425.3435 1.2944
25 A 430.9127 2.4001
26 A 459.8343 20.8259
27 A 488.0277 40.4937
28 A 505.1216 108.8183
29 A 540.5217 119.9640
30 A 544.7096 62.7575
31 A 549.2469 15.3661
32 A 574.8191 75.6642
33 A 633.0267 123.7477
34 A 637.5574 3.9590
35 A 650.8349 44.4004
36 A 672.4745 288.1775
37 A 716.6382 33.5131
38 A 744.9035 3.6792
39 A 763.1588 55.4062
40 A 776.2913 4.6793
41 A 814.4322 18.9519
42 A 818.1578 28.6621
43 A 822.7879 8.0465
44 A 830.9146 108.6998
45 A 844.0538 80.2584
46 A 857.3485 14.5091
47 A 877.7970 131.9199
48 A 911.5225 23.0231
49 A 947.7203 1.8816
50 A 972.7199 8.4849
51 A 980.1747 62.7907
52 A 990.3320 18.9368
53 A 999.5951 4.6282
54 A 1011.5850 39.5850
55 A 1017.2947 1.0358
56 A 1044.2429 137.2839
57 A 1049.0458 61.4810
58 A 1122.9774 27.0979
59 A 1130.5974 18.1996
60 A 1133.8623 247.1083
61 A 1156.1260 1.3422
62 A 1183.4238 72.0122
63 A 1189.6996 42.0554
64 A 1198.7008 22.3150
65 A 1203.3854 164.7928
66 A 1225.5098 39.6107
67 A 1253.5570 843.3773
68 A 1258.7538 57.4669
69 A 1299.4690 279.0718
70 A 1309.9773 2399.2663
71 A 1318.6488 82.3355
72 A 1326.3606 24.8276
73 A 1339.5089 99.6779
74 A 1361.7655 9.7834
75 A 1372.9082 31.2808
76 A 1380.7593 11.0299
77 A 1402.8981 21.7652
78 A 1445.4270 7.3782
79 A 1447.7717 14.9755
80 A 1459.0669 202.7541
81 A 1463.8182 11.7912
82 A 1472.5923 32.1323
83 A 1482.1962 289.7004
84 A 1503.4512 20.1003
85 A 1528.9203 135.3878
86 A 1531.8474 86.0452
87 A 1592.6102 65.2985
88 A 1617.3732 23.0246
89 A 1636.9531 369.2899
90 A 1648.0836 94.9980
91 A 3012.4908 59.7748
92 A 3018.7246 76.2631
93 A 3059.1112 64.2490
94 A 3088.9428 50.9838
95 A 3154.3083 29.3086
96 A 3169.0619 18.6459
97 A 3176.6400 18.4527
98 A 3182.1885 16.1845
99 A 3191.5097 16.4107
100 A 3200.2549 13.8555
101 A 3217.6076 10.9712
102 A 3224.5332 2.7032
103 A 3225.6631 3.1755
104 A 3773.7318 19.4041
105 A 3796.6439 13.8573
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE MOST INCOMPREHENSIBLE THING ABOUT THE WORLD IS THAT IT IS COMPREHENSIBLE. -- A. EINSTEIN