WebMO Job Summary

237238: C15H13O3N cis-Knoevenagel 1 Cs (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 C15H13NO3
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -859.997003308 Hartree
ZPE 0.248671 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -859.732078 Hartree
Enthalpy -859.731134 Hartree
Free Energy -859.794739 Hartree
Cv 62.245 cal/mol-K
Entropy 133.868 cal/mol-K
Dipole Moment 9.5962 Debye
Server class (238143)
CPU time 48234.4 sec

Geometry Sequence Energies

Step Energy (au)  
0 -859.996750154  
1 -859.996947911  
2 -859.996847549  
3 -859.996025588  
4 -859.996992490  
5 -859.997002103  
6 -859.997002191  
7 -859.997003095  
8 -859.997003297  
9 -859.997003308  
10 -859.997003308  
11 -859.997003308  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.76546 0.02553299723
b 0.15643 0.00521794314
c 0.13516 0.00450845231

Partial Charges

Atom Symbol Charge
1 C -0.173699  
2 O -0.477815  
3 C 0.343394  
4 C -0.306926  
5 C -0.544019  
6 C 0.873585  
7 C -0.269897  
8 C -0.060538  
9 H 0.116945  
10 H 0.109282  
11 C -0.329391  
12 C -0.503402  
13 C 1.336954  
14 C -0.473365  
15 C -0.234717  
16 C 0.759221  
17 C -0.345080  
18 C -0.835650  
19 H 0.132366  
20 H 0.146027  
21 N -0.033169  
22 O -0.205109  
23 O -0.205191  
24 H 0.146642  
25 H 0.119562  
26 H 0.116975  
27 H 0.115884  
28 H 0.122134  
29 H 0.109554  
30 H 0.149860  
31 H 0.150087  
32 H 0.149497  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 22.3011 1.6658
2 A 26.1929 0.1896
3 A 44.6565 0.2163
4 A 60.7603 0.8332
5 A 82.4590 4.0973
6 A 102.6370 6.5986
7 A 131.5491 0.3953
8 A 169.4101 0.5215
9 A 181.4814 1.2685
10 A 228.8418 0.9572
11 A 246.6308 5.1125
12 A 274.8885 4.9604
13 A 298.8527 2.2423
14 A 321.5815 9.2181
15 A 384.1708 1.8833
16 A 411.6910 23.2260
17 A 419.1925 1.0725
18 A 429.0168 1.2045
19 A 448.9297 16.3728
20 A 507.3401 66.9488
21 A 521.7654 11.1526
22 A 538.7520 27.7563
23 A 570.0970 7.8696
24 A 601.6972 2.4661
25 A 639.8430 5.5239
26 A 651.9394 1.6731
27 A 685.6973 17.1457
28 A 712.6252 6.7926
29 A 730.2759 34.1561
30 A 761.5192 11.4987
31 A 766.6933 10.9262
32 A 791.2667 25.8406
33 A 817.0028 16.1350
34 A 821.5312 7.5812
35 A 839.5849 1.7274
36 A 846.2793 71.7504
37 A 863.4631 112.9787
38 A 871.0682 16.1784
39 A 904.6823 89.4981
40 A 963.0134 11.7760
41 A 984.2668 10.9272
42 A 992.1076 0.8297
43 A 999.4182 0.0953
44 A 1003.2924 84.4460
45 A 1025.3493 0.3122
46 A 1027.9463 5.3762
47 A 1037.2795 118.6370
48 A 1117.5287 420.0436
49 A 1134.1390 18.6851
50 A 1139.1272 18.6655
51 A 1168.7231 1.5231
52 A 1171.3592 64.0148
53 A 1198.8016 201.4455
54 A 1202.1075 10.1496
55 A 1204.3406 47.4679
56 A 1233.5361 8.2886
57 A 1262.2274 211.2097
58 A 1274.6563 542.2308
59 A 1323.2079 998.1140
60 A 1326.8030 785.2886
61 A 1338.0282 5.2914
62 A 1344.1193 36.8379
63 A 1358.4032 20.6268
64 A 1433.8414 8.2894
65 A 1446.9931 36.9309
66 A 1465.9958 7.6863
67 A 1474.0724 19.8891
68 A 1486.2612 13.7119
69 A 1496.4172 44.9827
70 A 1503.2340 592.0553
71 A 1524.1073 10.2211
72 A 1541.3872 169.9311
73 A 1595.4635 41.0877
74 A 1613.2803 45.3718
75 A 1619.4668 508.6726
76 A 1638.4123 166.4573
77 A 1657.7220 44.4624
78 A 3022.2426 92.4614
79 A 3086.2273 43.0831
80 A 3122.8400 4.1462
81 A 3142.5881 28.1013
82 A 3142.8798 27.1826
83 A 3166.1386 20.0490
84 A 3179.2541 11.2240
85 A 3180.9354 9.9572
86 A 3195.2742 7.8396
87 A 3203.2961 2.7241
88 A 3210.0290 12.7748
89 A 3223.2464 1.0500
90 A 3223.9992 1.4470
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II