WebMO Job Summary

199561: C16H13ON3 1-phenyl-2-(4-phenyl-1H-1,2-3-triazol-1-yl)ethanone, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C16H13N3O
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -857.220203481 Hartree
ZPE 0.257644 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -856.946511 Hartree
Enthalpy -856.945567 Hartree
Free Energy -857.010255 Hartree
Cv 61.846 cal/mol-K
Entropy 136.147 cal/mol-K
Dipole Moment 6.1327 Debye
Server class (200615)
CPU time 79317.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -857.143278450  
1 -857.188298030  
2 -857.199586139  
3 -857.203576429  
4 -857.199287669  
5 -857.204602792  
6 -857.207598061  
7 -857.156123544  
8 -857.210673595  
9 -857.212535985  
10 -857.212962552  
11 -857.215872557  
12 -857.217365112  
13 -857.218588792  
14 -857.219238613  
15 -857.219711117  
16 -857.219940614  
17 -857.220085971  
18 -857.220144180  
19 -857.220168798  
20 -857.220220593  
21 -857.220200578  
22 -857.220203431  
23 -857.220201544  
24 -857.220203399  
25 -857.220203481  
26 -857.220203481  
27 -857.220203481  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.34262 0.04478498255
b 0.11848 0.00395206740
c 0.11163 0.00372357599

Partial Charges

Atom Symbol Charge
1 C -0.491302  
2 N 0.348186  
3 C -0.296334  
4 C 0.311721  
5 N -0.325134  
6 N -0.081366  
7 C 0.796858  
8 C -0.666345  
9 C -0.387036  
10 C -0.085690  
11 C -0.223314  
12 C 0.142233  
13 H 0.121578  
14 H 0.084426  
15 H 0.082727  
16 H 0.081515  
17 H 0.077692  
18 H 0.129228  
19 C 0.159560  
20 C 1.129813  
21 C 0.088645  
22 C -0.243051  
23 C -0.042290  
24 C -0.357836  
25 C -0.788586  
26 H 0.099801  
27 H 0.093951  
28 H 0.095817  
29 H 0.095711  
30 H 0.129352  
31 O -0.428503  
32 H 0.177779  
33 H 0.170196  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 15.4921 0.0687
2 A 20.6514 1.0584
3 A 30.2999 2.5865
4 A 40.4702 0.7616
5 A 57.0902 7.2989
6 A 105.3080 0.9179
7 A 124.7156 1.8524
8 A 149.8832 0.7466
9 A 159.8293 3.9821
10 A 225.8815 0.4181
11 A 294.7579 8.3732
12 A 325.6605 1.3211
13 A 343.6251 3.3278
14 A 362.4207 0.9420
15 A 409.3834 0.0312
16 A 411.1201 0.0143
17 A 423.7293 0.3833
18 A 454.0682 0.2976
19 A 483.3102 7.8154
20 A 517.6888 7.5631
21 A 582.2131 11.8043
22 A 632.7883 0.0740
23 A 635.7932 0.1791
24 A 652.6275 17.1087
25 A 661.5511 15.3790
26 A 698.9448 13.2277
27 A 701.9716 37.7622
28 A 704.1371 38.7929
29 A 721.9379 0.5449
30 A 770.2753 16.3835
31 A 771.7141 71.9269
32 A 775.1229 24.8639
33 A 809.0256 1.4332
34 A 836.5706 10.7903
35 A 851.7998 0.0180
36 A 858.6036 0.3663
37 A 930.3099 2.5382
38 A 936.7452 2.8445
39 A 973.0902 3.4650
40 A 979.0514 0.1239
41 A 987.8669 49.4474
42 A 993.5265 4.5358
43 A 998.5683 0.3758
44 A 1005.0275 36.5455
45 A 1014.6992 0.3006
46 A 1019.3394 0.5873
47 A 1020.7472 13.5793
48 A 1046.3762 41.4955
49 A 1049.5363 0.2466
50 A 1054.1875 33.1963
51 A 1093.4622 4.5272
52 A 1101.5430 9.9222
53 A 1108.6485 5.2134
54 A 1148.2826 1.1751
55 A 1183.3609 0.0138
56 A 1187.1973 4.6465
57 A 1204.4517 55.8065
58 A 1205.8826 11.4836
59 A 1222.3800 62.8128
60 A 1238.1666 152.6106
61 A 1266.0421 11.5665
62 A 1298.8923 11.9540
63 A 1328.6791 2.2493
64 A 1332.9710 7.4461
65 A 1355.0055 4.8379
66 A 1359.9547 7.3595
67 A 1372.9671 16.5690
68 A 1397.0941 14.3276
69 A 1454.9943 22.7877
70 A 1475.6875 21.3978
71 A 1484.1790 19.4886
72 A 1501.0523 42.6171
73 A 1524.1768 7.2171
74 A 1528.7881 1.3306
75 A 1581.1785 1.2282
76 A 1617.9335 13.0381
77 A 1618.5434 1.2791
78 A 1636.8691 27.6534
79 A 1646.1839 14.7419
80 A 1753.5496 147.7492
81 A 3031.8130 50.9653
82 A 3110.0623 7.0490
83 A 3158.1930 4.1066
84 A 3165.5766 3.1241
85 A 3167.1625 0.1231
86 A 3174.8950 25.8050
87 A 3177.1469 5.5773
88 A 3185.3971 24.7633
89 A 3185.4475 9.3102
90 A 3194.4033 6.2911
91 A 3198.3554 3.3787
92 A 3200.1943 6.5223
93 A 3286.5618 2.1795
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON