WebMO Job Summary

237321: C15H14O4N(-1) (Z) 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 -935.972248691 Hartree
ZPE 0.262130 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -935.692157 Hartree
Enthalpy -935.691213 Hartree
Free Energy -935.758959 Hartree
Cv 68.593 cal/mol-K
Entropy 142.584 cal/mol-K
Dipole Moment 27.6982 Debye
Server class (238226)
CPU time 159919 sec

Geometry Sequence Energies

Step Energy (au)  
0 -935.969203913  
1 -935.970567387  
2 -935.970969348  
3 -935.970387384  
4 -935.971123703  
5 -935.971184466  
6 -935.971237568  
7 -935.971299962  
8 -935.971288552  
9 -935.971329000  
10 -935.971300254  
11 -935.971248838  
12 -935.971335867  
13 -935.971349986  
14 -935.971352113  
15 -935.971349780  
16 -935.971359200  
17 -935.971352978  
18 -935.971364219  
19 -935.971365078  
20 -935.971367105  
21 -935.971373326  
22 -935.971448425  
23 -935.964945975  
24 -935.971522395  
25 -935.970809005  
26 -935.971736534  
27 -935.971909262  
28 -935.971917199  
29 -935.972064893  
30 -935.972168498  
31 -935.972228705  
32 -935.972237832  
33 -935.972244685  
34 -935.972246606  
35 -935.972248150  
36 -935.972248772  
37 -935.972248691  
38 -935.972248691  
39 -935.972248691  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.78777 0.02627717873
b 0.12435 0.00414786952
c 0.11694 0.00390069853

Partial Charges

Atom Symbol Charge
1 C -0.383747  
2 C -0.282960  
3 C 1.455082  
4 C -0.599338  
5 C -0.409109  
6 C 0.624530  
7 C -0.669936  
8 C -0.566440  
9 H 0.125812  
10 H 0.118276  
11 N -0.088962  
12 O -0.405142  
13 O -0.403049  
14 H 0.118420  
15 H 0.090633  
16 H 0.090833  
17 C 0.859854  
18 C -0.469853  
19 C -0.453451  
20 C 0.395116  
21 C -0.105712  
22 C -0.243339  
23 H 0.100951  
24 H 0.112837  
25 O -0.485682  
26 C -0.160006  
27 H 0.147394  
28 H 0.147270  
29 H 0.147242  
30 H 0.104388  
31 H 0.121849  
32 H 0.096742  
33 O -0.396191  
34 H 0.265688  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 13.4891 0.7282
2 A 16.9216 4.8811
3 A 39.5197 1.2241
4 A 63.0301 4.7384
5 A 84.1925 2.7045
6 A 107.8437 1.7910
7 A 124.8649 3.3820
8 A 134.8670 1.8896
9 A 167.9020 3.3463
10 A 202.3424 15.9680
11 A 219.3261 2.2083
12 A 234.4571 7.6722
13 A 254.6802 20.0279
14 A 272.5395 134.6316
15 A 287.4843 60.3719
16 A 308.4484 6.0087
17 A 323.8529 2.7681
18 A 396.4434 3.1637
19 A 416.5795 4.2149
20 A 431.1867 27.4002
21 A 434.2847 15.7688
22 A 458.7570 17.3634
23 A 476.9507 16.7341
24 A 544.9234 10.4866
25 A 552.7839 44.5485
26 A 579.7970 67.7365
27 A 619.4517 34.4412
28 A 630.2634 3.4457
29 A 650.5752 17.1971
30 A 683.6945 42.1292
31 A 716.4421 69.4579
32 A 723.2740 6.5911
33 A 745.1718 14.1189
34 A 752.3187 45.8782
35 A 771.7846 32.1339
36 A 787.1588 196.5583
37 A 803.8165 161.7886
38 A 812.2423 5.3428
39 A 819.6835 8.2880
40 A 835.7337 53.2785
41 A 849.6575 73.2971
42 A 852.7223 113.2894
43 A 950.6300 34.9290
44 A 953.8264 7.6803
45 A 978.6896 4.7457
46 A 982.2376 5.7584
47 A 983.5483 95.6913
48 A 994.8732 0.2125
49 A 1026.7264 4.1583
50 A 1040.3131 133.6282
51 A 1058.0930 153.7296
52 A 1108.1533 891.9250
53 A 1122.9108 56.2556
54 A 1132.4791 28.7280
55 A 1169.1406 1.2941
56 A 1183.2978 1298.6475
57 A 1189.3054 162.0992
58 A 1198.3641 1.4584
59 A 1203.6489 26.3990
60 A 1234.5563 37.4142
61 A 1254.5659 438.7702
62 A 1260.8636 369.9267
63 A 1270.7628 62.5061
64 A 1297.5182 25.5260
65 A 1333.4214 330.5895
66 A 1336.0540 100.7471
67 A 1356.0274 4256.8253
68 A 1374.1201 24.3317
69 A 1376.2467 126.6675
70 A 1409.2696 21.8103
71 A 1453.4440 5.4811
72 A 1463.8981 342.0318
73 A 1473.3773 10.9361
74 A 1485.6360 12.6108
75 A 1491.8133 45.6962
76 A 1497.1995 43.6362
77 A 1537.7657 177.7927
78 A 1553.1039 18.4922
79 A 1596.7999 2.9995
80 A 1610.5788 29.0549
81 A 1638.5347 104.3436
82 A 1645.1631 277.7043
83 A 2977.8077 118.7552
84 A 3018.1943 85.5312
85 A 3079.9444 47.3754
86 A 3133.0691 22.8572
87 A 3138.5567 26.8740
88 A 3150.9032 29.9871
89 A 3156.5709 25.8108
90 A 3171.8713 7.0986
91 A 3185.8830 8.9026
92 A 3195.3930 4.6764
93 A 3203.3583 11.3346
94 A 3206.7009 14.2881
95 A 3214.6736 3.8792
96 A 3800.5367 46.6427
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