WebMO Job Summary

128176: C15H13ON 3,5-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 -709.473802872 Hartree
ZPE 0.236599 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -709.222782 Hartree
Enthalpy -709.221838 Hartree
Free Energy -709.281522 Hartree
Cv 55.853 cal/mol-K
Entropy 125.614 cal/mol-K
Dipole Moment 2.9950 Debye
Server class (128971)
CPU time 60453.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -709.473347786  
1 -709.473894895  
2 -709.473928385  
3 -709.473326709  
4 -709.473662742  
5 -709.473361626  
6 -709.471877961  
7 -709.473420554  
8 -709.473753522  
9 -709.473758679  
10 -709.473763218  
11 -709.473770983  
12 -709.473775648  
13 -709.473780763  
14 -709.473786265  
15 -709.473764908  
16 -709.473795190  
17 -709.473798343  
18 -709.473801368  
19 -709.473802685  
20 -709.473802828  
21 -709.473802871  
22 -709.473802873  
23 -709.473802872  
24 -709.473802872  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.15074 0.03838455469
b 0.20636 0.00688342867
c 0.19922 0.00664526390

Partial Charges

Atom Symbol Charge
1 C -0.184325  
2 C -0.646232  
3 N -0.109464  
4 O -0.068290  
5 C 1.584647  
6 C 0.176609  
7 C -0.254678  
8 C -0.042306  
9 C -0.393777  
10 C -0.778528  
11 H 0.102604  
12 H 0.089516  
13 H 0.089940  
14 H 0.090993  
15 H 0.103214  
16 C -0.385964  
17 C 1.159406  
18 C -0.614667  
19 C -0.305821  
20 C -0.076141  
21 C -0.184003  
22 C -0.090806  
23 H 0.082941  
24 H 0.083808  
25 H 0.083572  
26 H 0.082537  
27 H 0.081333  
28 H 0.096223  
29 H 0.118588  
30 H 0.109072  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -408.7124 261.7060
2 A 16.1981 0.3632
3 A 31.5980 0.1923
4 A 34.0036 0.1221
5 A 64.2272 2.1685
6 A 103.8923 0.5231
7 A 112.9304 0.6659
8 A 164.5498 6.2926
9 A 190.9836 1.6557
10 A 247.8624 0.3151
11 A 284.9531 3.7356
12 A 364.9358 0.6360
13 A 400.0170 21.2659
14 A 411.2207 0.5197
15 A 412.5240 0.8475
16 A 461.8209 22.8788
17 A 477.9939 18.5137
18 A 487.0390 22.1846
19 A 503.1572 30.9998
20 A 541.0708 26.8980
21 A 564.6139 144.0928
22 A 576.9389 100.2730
23 A 635.2312 0.5812
24 A 636.2686 0.3249
25 A 697.3709 26.0509
26 A 702.7951 31.4370
27 A 734.0566 8.1780
28 A 747.9928 61.3459
29 A 765.9727 45.8030
30 A 792.9458 0.9813
31 A 813.2808 8.8974
32 A 846.1603 0.3443
33 A 848.4461 0.0147
34 A 924.2009 1.3191
35 A 927.1649 2.6312
36 A 954.0587 11.9768
37 A 975.0718 0.1157
38 A 979.1539 0.0499
39 A 981.9580 4.6285
40 A 995.0548 0.6363
41 A 998.9528 0.0316
42 A 1016.3306 0.4912
43 A 1017.9391 0.3357
44 A 1047.4347 2.4867
45 A 1048.0443 7.5720
46 A 1074.4742 3.0921
47 A 1104.0351 14.4374
48 A 1112.9442 4.6043
49 A 1141.6285 29.4634
50 A 1183.5038 0.3037
51 A 1185.6755 0.0102
52 A 1205.4186 0.9932
53 A 1207.2220 0.2614
54 A 1222.6984 0.8244
55 A 1296.6503 2.3225
56 A 1307.6953 10.4842
57 A 1328.5679 5.9989
58 A 1359.8470 1.1218
59 A 1362.9104 2.0797
60 A 1405.9326 116.1471
61 A 1445.7102 4.8198
62 A 1478.1116 9.8297
63 A 1486.0442 2.2984
64 A 1527.6084 20.6536
65 A 1529.9134 7.9378
66 A 1577.5752 50.6414
67 A 1608.6764 2.7000
68 A 1618.4933 2.6780
69 A 1634.7927 14.9497
70 A 1637.6304 2.1851
71 A 1965.6122 241.0275
72 A 3131.7756 1.7108
73 A 3157.3227 4.3101
74 A 3162.7505 0.0745
75 A 3166.0110 1.2008
76 A 3171.5707 4.8936
77 A 3174.4362 6.8980
78 A 3176.3255 13.6577
79 A 3179.8699 25.6730
80 A 3186.4472 15.8679
81 A 3188.0294 13.5742
82 A 3194.3731 7.9360
83 A 3201.8722 3.8187
84 A 3216.4622 4.9879
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES"