WebMO Job Summary

128181: C15H13ON 3,4-diphenyl-isoxazoline TS, Transition State Optimization - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity freq
Method B3LYP
Stoichiometry C15H13NO
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -709.468008138 Hartree
ZPE 0.236688 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -709.217040 Hartree
Enthalpy -709.216096 Hartree
Free Energy -709.275228 Hartree
Cv 55.575 cal/mol-K
Entropy 124.454 cal/mol-K
Dipole Moment 3.3982 Debye
Server class (128976)
CPU time 69264.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -709.468156037  
1 -709.468822541  
2 -709.467158102  
3 -709.467225487  
4 -709.467511951  
5 -709.467896902  
6 -709.467924387  
7 -709.467933594  
8 -709.467942405  
9 -709.467949082  
10 -709.467957369  
11 -709.467975694  
12 -709.467992651  
13 -709.467998737  
14 -709.468004542  
15 -709.468006059  
16 -709.468006655  
17 -709.468007026  
18 -709.468007227  
19 -709.468007378  
20 -709.468007503  
21 -709.468007695  
22 -709.468008074  
23 -709.468008110  
24 -709.468008138  
25 -709.468008138  
26 -709.468008138  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.57850 0.01929668291
b 0.39795 0.01327418317
c 0.29011 0.00967702797

Partial Charges

Atom Symbol Charge
1 O -0.027396  
2 C -0.621564  
3 C 0.123603  
4 C -0.295048  
5 N -0.221869  
6 C 1.542119  
7 C -0.644374  
8 C -0.157887  
9 C -0.094141  
10 C -0.143217  
11 C -0.313703  
12 H 0.103567  
13 H 0.091248  
14 H 0.090611  
15 H 0.089530  
16 H 0.096677  
17 H 0.069934  
18 C 1.106680  
19 C -0.178967  
20 C -0.239460  
21 C -0.082196  
22 C -0.270828  
23 C -0.706294  
24 H 0.102543  
25 H 0.083323  
26 H 0.081665  
27 H 0.081746  
28 H 0.077485  
29 H 0.127101  
30 H 0.129112  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -439.3042 147.4777
2 A 15.3054 0.2140
3 A 29.8082 0.3578
4 A 44.6664 0.0062
5 A 67.8649 0.7777
6 A 91.8170 1.1573
7 A 116.1792 0.5550
8 A 173.8093 2.1695
9 A 207.6783 4.3854
10 A 242.5902 0.6480
11 A 311.2509 7.4257
12 A 361.6864 2.4983
13 A 399.3173 0.4197
14 A 410.4759 0.1691
15 A 416.2106 0.0270
16 A 442.7792 4.0233
17 A 494.1570 23.1491
18 A 517.2222 3.2844
19 A 525.6057 45.6479
20 A 550.1103 0.4247
21 A 579.8133 7.9717
22 A 610.7114 129.6954
23 A 636.6931 0.6002
24 A 638.2127 4.0729
25 A 701.7805 41.8247
26 A 707.1713 13.6332
27 A 724.5332 23.3861
28 A 755.8342 76.3668
29 A 769.4551 26.6262
30 A 788.6872 4.3500
31 A 799.1779 4.5671
32 A 849.7598 0.3270
33 A 852.3006 0.4839
34 A 923.8051 2.5078
35 A 933.2906 2.0950
36 A 962.6085 12.7212
37 A 977.6543 0.2395
38 A 980.5507 0.0628
39 A 987.4728 2.7874
40 A 996.2841 0.5970
41 A 1002.6128 0.0778
42 A 1017.4435 0.5100
43 A 1018.0052 0.0472
44 A 1045.7726 5.2612
45 A 1047.6823 4.8264
46 A 1058.8413 0.9053
47 A 1101.8607 9.1060
48 A 1105.9714 8.5984
49 A 1136.8735 33.5059
50 A 1182.6462 0.0856
51 A 1185.6727 0.0917
52 A 1204.0634 0.5770
53 A 1205.3780 0.5456
54 A 1211.9646 3.5784
55 A 1276.0540 8.6996
56 A 1308.4218 6.6876
57 A 1319.9351 0.8692
58 A 1357.3035 2.0828
59 A 1361.1900 0.7704
60 A 1374.9311 155.2749
61 A 1435.3632 19.5672
62 A 1477.7620 7.4114
63 A 1485.4189 3.4911
64 A 1526.9308 2.2475
65 A 1529.9161 15.0648
66 A 1562.8736 2.9315
67 A 1609.1899 2.7102
68 A 1619.2833 2.0258
69 A 1634.7136 1.0379
70 A 1639.9896 11.4955
71 A 1940.8447 98.5417
72 A 3140.8397 4.5662
73 A 3154.0214 8.0077
74 A 3159.9148 0.2393
75 A 3165.0753 3.3033
76 A 3165.7805 0.5935
77 A 3169.8655 13.4717
78 A 3174.0145 3.8245
79 A 3176.7284 20.3349
80 A 3183.2487 13.2215
81 A 3186.4884 13.2420
82 A 3190.7843 10.8697
83 A 3196.1014 4.0362
84 A 3251.8411 3.1696
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB. YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN