WebMO Job Summary

127638: C15H13ON 3,5-diphenyl-isoxazoline, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C15H13NO
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -709.550873758 Hartree
ZPE 0.241657 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -709.295849 Hartree
Enthalpy -709.294904 Hartree
Free Energy -709.352048 Hartree
Cv 52.991 cal/mol-K
Entropy 120.269 cal/mol-K
Dipole Moment 3.2528 Debye
Server class (128435)
CPU time 43841.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -709.494426030  
1 -709.540301941  
2 -709.549388969  
3 -709.549805400  
4 -709.550070735  
5 -709.550276658  
6 -709.550599501  
7 -709.550800144  
8 -709.550814029  
9 -709.550839184  
10 -709.550837874  
11 -709.550857586  
12 -709.550866690  
13 -709.550872995  
14 -709.550873366  
15 -709.550873355  
16 -709.550873469  
17 -709.550873571  
18 -709.550873679  
19 -709.550873758  
20 -709.550873758  
21 -709.550873758  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.52513 0.05087286085
b 0.19767 0.00659356147
c 0.19123 0.00637874619

Partial Charges

Atom Symbol Charge
1 C -0.584852  
2 C 0.166348  
3 O 0.047438  
4 N -0.563133  
5 C 0.716218  
6 C 0.647156  
7 C 0.012587  
8 C -0.183099  
9 C -0.150745  
10 C -0.150317  
11 C -0.934157  
12 H 0.092200  
13 H 0.085046  
14 H 0.087207  
15 H 0.088051  
16 H 0.123403  
17 C 0.918658  
18 C -0.349739  
19 C -0.411232  
20 C -0.052317  
21 C -0.173051  
22 C -0.229561  
23 H 0.076281  
24 H 0.085638  
25 H 0.084995  
26 H 0.087004  
27 H 0.108717  
28 H 0.092625  
29 H 0.129683  
30 H 0.132948  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 19.4907 0.0011
2 A 24.5538 0.2173
3 A 40.6834 0.6805
4 A 95.5950 5.8266
5 A 113.4821 0.2812
6 A 149.7460 1.8948
7 A 211.2441 1.1066
8 A 244.3399 0.8187
9 A 302.3426 0.0071
10 A 320.5668 0.4317
11 A 402.7033 0.1347
12 A 412.9278 0.0323
13 A 414.3065 0.4411
14 A 439.3800 10.3907
15 A 462.0073 0.4503
16 A 545.4080 16.8454
17 A 555.9783 11.3826
18 A 619.9431 9.3933
19 A 634.2747 0.1969
20 A 635.3924 0.0726
21 A 675.5255 18.2359
22 A 705.7754 39.3011
23 A 711.5765 41.3634
24 A 730.7708 3.2462
25 A 772.6727 34.8919
26 A 776.8141 31.6606
27 A 832.8849 6.2775
28 A 853.6492 0.1064
29 A 855.7878 0.7072
30 A 866.4245 27.1770
31 A 923.8815 16.1033
32 A 932.1986 3.5297
33 A 940.4134 7.5050
34 A 943.8430 213.5433
35 A 981.0517 0.0478
36 A 983.1512 0.1286
37 A 995.4723 4.4059
38 A 999.6107 0.5450
39 A 1004.5404 0.4116
40 A 1016.9375 0.4895
41 A 1021.3967 0.1252
42 A 1039.0062 2.1108
43 A 1048.0932 5.5662
44 A 1056.4584 3.1317
45 A 1059.7001 4.3539
46 A 1103.8083 3.5117
47 A 1107.5485 3.7522
48 A 1179.0797 2.5339
49 A 1184.7083 0.3418
50 A 1185.0720 0.0207
51 A 1203.3910 0.8495
52 A 1206.8678 1.0678
53 A 1225.4341 0.9607
54 A 1265.3601 3.5549
55 A 1308.8091 4.9889
56 A 1319.0082 1.3594
57 A 1333.0757 0.6054
58 A 1352.4547 8.7988
59 A 1355.6194 15.0165
60 A 1375.9677 39.8340
61 A 1396.0507 25.6975
62 A 1479.8969 4.0216
63 A 1486.4108 10.6752
64 A 1493.4224 6.5889
65 A 1532.6987 11.4294
66 A 1534.7571 3.7824
67 A 1608.6291 4.1697
68 A 1624.6272 0.5033
69 A 1636.6020 22.9207
70 A 1644.0762 4.7267
71 A 1649.0863 6.6117
72 A 3023.4797 24.3079
73 A 3036.5752 13.3583
74 A 3090.6072 9.1861
75 A 3153.3882 6.5953
76 A 3162.2323 1.5114
77 A 3163.1451 0.2871
78 A 3170.4694 5.6988
79 A 3172.6691 14.1617
80 A 3180.0687 22.1932
81 A 3181.9842 19.9092
82 A 3188.5294 13.3323
83 A 3188.7798 9.8025
84 A 3198.8166 3.8228
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

Change starts when someone sees the next step. -- William Drayton