WebMO Job Summary

237266: C15H14O4N(-1) (E) intermediate E1cB (H2O), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water)
Method B3LYP
Stoichiometry C15H14NO4(1-)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -935.977733247 Hartree
ZPE 0.261884 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -935.697840 Hartree
Enthalpy -935.696896 Hartree
Free Energy -935.764672 Hartree
Cv 68.703 cal/mol-K
Entropy 142.647 cal/mol-K
Dipole Moment 25.9809 Debye
Server class (238171)
CPU time 74363.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -935.920468798  
1 -935.959427980  
2 -935.974464535  
3 -935.967622100  
4 -935.963678323  
5 -935.960778269  
6 -935.975735405  
7 -935.977409031  
8 -935.977459789  
9 -935.977454425  
10 -935.977639240  
11 -935.977653484  
12 -935.977705484  
13 -935.977720747  
14 -935.977724465  
15 -935.977726444  
16 -935.977728579  
17 -935.977727655  
18 -935.977731233  
19 -935.977732752  
20 -935.977733246  
21 -935.977733247  
22 -935.977733247  
23 -935.977733247  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.00415 0.03349483862
b 0.10469 0.00349208251
c 0.10313 0.00344004651

Partial Charges

Atom Symbol Charge
1 C -0.210010  
2 C 0.087061  
3 C 0.728085  
4 C -0.264675  
5 C -0.393772  
6 C 0.617772  
7 C -0.413567  
8 C -0.824887  
9 H 0.094607  
10 H 0.120722  
11 N -0.073064  
12 O -0.393254  
13 O -0.390062  
14 H 0.119401  
15 H 0.091494  
16 H 0.085216  
17 C 0.950732  
18 C -0.454908  
19 C -0.333660  
20 C 0.237338  
21 C 0.089698  
22 C -0.604707  
23 H 0.101704  
24 H 0.112543  
25 O -0.487299  
26 C -0.164995  
27 H 0.147476  
28 H 0.146851  
29 H 0.146920  
30 H 0.105117  
31 H 0.112845  
32 H 0.078293  
33 O -0.427778  
34 H 0.262765  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 10.0947 2.1254
2 A 29.6801 1.5170
3 A 44.4771 0.5607
4 A 54.2756 2.3864
5 A 84.2274 4.7032
6 A 105.0893 5.5736
7 A 111.0680 1.2785
8 A 132.1943 9.7834
9 A 160.3354 1.6488
10 A 182.3545 2.3478
11 A 224.8687 0.1185
12 A 228.7529 4.2313
13 A 250.0080 0.1876
14 A 257.4096 0.0666
15 A 300.7903 242.6879
16 A 321.7151 8.7959
17 A 354.1879 22.8482
18 A 419.7369 20.1544
19 A 420.6868 13.9925
20 A 432.2076 23.0169
21 A 435.0620 6.7709
22 A 463.9066 5.2993
23 A 477.2638 1.5660
24 A 527.8789 158.2775
25 A 552.3447 13.0365
26 A 553.7867 77.3521
27 A 591.4511 20.0184
28 A 633.3650 7.9640
29 A 649.0836 23.1198
30 A 657.8565 39.3531
31 A 687.3696 38.2942
32 A 736.1750 9.4804
33 A 747.2910 2.3166
34 A 762.2112 26.7294
35 A 770.0411 25.1143
36 A 798.0961 228.7448
37 A 799.6512 73.6375
38 A 817.5275 118.6436
39 A 822.8160 68.8555
40 A 835.6234 84.3677
41 A 849.2512 77.5136
42 A 870.2002 32.3858
43 A 927.6381 317.0489
44 A 956.0250 17.4036
45 A 976.4342 0.7289
46 A 981.9645 90.7715
47 A 984.2181 0.2008
48 A 985.4302 0.1396
49 A 1025.7923 6.2562
50 A 1040.7846 107.0094
51 A 1057.2521 264.5394
52 A 1115.7920 665.1817
53 A 1122.5136 50.9778
54 A 1132.9099 24.0414
55 A 1169.0342 1.2405
56 A 1181.8684 1988.4933
57 A 1190.6210 40.3353
58 A 1198.5360 2.2673
59 A 1202.9714 59.9316
60 A 1238.2488 80.1555
61 A 1254.4157 696.0869
62 A 1268.8542 26.5957
63 A 1275.7323 354.6344
64 A 1303.0599 58.5591
65 A 1332.5156 161.7552
66 A 1335.0758 2095.8295
67 A 1343.4450 2035.8472
68 A 1365.5314 503.5007
69 A 1372.8569 153.4919
70 A 1386.4160 49.9123
71 A 1451.4413 58.6531
72 A 1464.0031 276.1000
73 A 1473.1582 8.0021
74 A 1485.2934 12.5595
75 A 1496.7656 43.3215
76 A 1501.2842 62.9933
77 A 1538.4916 178.3811
78 A 1548.1689 8.7315
79 A 1586.5836 54.4453
80 A 1610.5234 22.6775
81 A 1641.4278 37.8103
82 A 1642.8571 466.9360
83 A 3017.4332 76.1176
84 A 3028.1843 37.0154
85 A 3078.9335 47.5283
86 A 3137.7036 27.9001
87 A 3139.0609 17.9768
88 A 3153.6586 28.2564
89 A 3157.5381 17.6248
90 A 3168.4095 12.9493
91 A 3175.7696 13.6916
92 A 3183.5478 16.4611
93 A 3203.9877 13.6737
94 A 3206.0665 6.7740
95 A 3206.2988 11.1373
96 A 3768.7372 12.9155
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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