WebMO Job Summary

133845: C16H14 (1E,3E)-1,4-diphenylbuta-1,3-diene C2v TS, Transition State Optimization - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ
Method B3LYP
Stoichiometry C16H14
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -618.111014486 Hartree
ZPE 0.248692 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -617.849523 Hartree
Enthalpy -617.848579 Hartree
Free Energy -617.903572 Hartree
Cv 50.729 cal/mol-K
Entropy 115.743 cal/mol-K
Dipole Moment 0.0116 Debye
Server class (134743)
CPU time 3591.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -618.109016059  
1 -618.110489865  
2 -618.110979682  
3 -618.111000496  
4 -618.110993632  
5 -618.111002140  
6 -618.110994490  
7 -618.110933486  
8 -618.111016367  
9 -618.111008430  
10 -618.111014080  
11 -618.111013858  
12 -618.111014486  
13 -618.111014486  
14 -618.111014486  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.35423 0.07852865998
b 0.15266 0.00509218948
c 0.14336 0.00478197487

Partial Charges

Atom Symbol Charge
1 C -0.129123  
2 C -0.129585  
3 C -0.130183  
4 C -0.180539  
5 C 0.180384  
6 C -0.196908  
7 H 0.127442  
8 C -0.176468  
9 C -0.137213  
10 C -0.137215  
11 C -0.176468  
12 C 0.180390  
13 C -0.180541  
14 C -0.130181  
15 C -0.129585  
16 C -0.129122  
17 C -0.196911  
18 H 0.127442  
19 H 0.130459  
20 H 0.130017  
21 H 0.130328  
22 H 0.129337  
23 H 0.127103  
24 H 0.124946  
25 H 0.124947  
26 H 0.127105  
27 H 0.129337  
28 H 0.130328  
29 H 0.130017  
30 H 0.130459  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -22.34 (-23.2694) 0.0000
2 A 34.55 (35.9918) 0.1158
3 A 50.83 (52.9487) 0.0055
4 A 52.54 (54.7314) 0.1696
5 A 54.49 (56.7646) 0.0000
6 A 152.21 (158.5481) 1.6131
7 A 163.94 (170.7737) 0.0640
8 A 178.68 (186.1205) 0.0000
9 A 242.14 (252.2322) 0.1739
10 A 309.00 (321.8766) 0.0000
11 A 359.37 (374.3474) 0.1739
12 A 396.56 (413.0796) 0.0513
13 A 397.15 (413.7017) 0.0000
14 A 435.92 (454.0884) 12.6197
15 A 442.82 (461.2684) 22.0932
16 A 479.99 (499.9931) 6.8167
17 A 507.39 (528.5360) 0.0000
18 A 580.83 (605.0292) 0.2775
19 A 608.74 (634.1001) 0.2368
20 A 608.93 (634.2975) 0.0285
21 A 670.61 (698.5489) 4.6152
22 A 672.58 (700.6015) 29.2537
23 A 675.70 (703.8515) 0.0000
24 A 725.90 (756.1443) 79.5016
25 A 739.49 (770.3015) 0.0000
26 A 807.20 (840.8341) 1.6135
27 A 814.42 (848.3543) 0.0000
28 A 814.69 (848.6403) 0.0188
29 A 822.41 (856.6773) 0.6995
30 A 858.16 (893.9205) 0.0000
31 A 862.24 (898.1717) 2.8582
32 A 884.58 (921.4383) 2.0574
33 A 890.52 (927.6219) 0.0000
34 A 923.71 (962.1996) 0.0647
35 A 923.84 (962.3378) 0.0000
36 A 948.78 (988.3144) 7.2810
37 A 950.17 (989.7596) 0.0000
38 A 967.77 (1008.0977) 47.1010
39 A 972.83 (1013.3649) 0.0001
40 A 973.91 (1014.4903) 0.0007
41 A 974.87 (1015.4884) 0.0000
42 A 1006.73 (1048.6763) 0.1832
43 A 1016.82 (1059.1921) 4.1900
44 A 1031.54 (1074.5195) 0.2619
45 A 1069.95 (1114.5271) 0.0014
46 A 1072.14 (1116.8119) 6.0859
47 A 1145.30 (1193.0223) 0.1859
48 A 1145.39 (1193.1167) 0.0115
49 A 1168.53 (1217.2239) 0.0555
50 A 1168.56 (1217.2505) 0.0762
51 A 1190.19 (1239.7797) 0.5955
52 A 1213.06 (1263.6013) 2.0757
53 A 1255.07 (1307.3682) 1.4538
54 A 1282.31 (1335.7392) 0.4472
55 A 1290.03 (1343.7802) 0.5353
56 A 1316.44 (1371.2920) 0.3002
57 A 1318.86 (1373.8120) 0.1002
58 A 1324.19 (1379.3685) 0.3533
59 A 1329.01 (1384.3870) 2.2229
60 A 1336.35 (1392.0293) 14.2534
61 A 1436.93 (1496.8038) 3.1770
62 A 1438.13 (1498.0478) 7.2282
63 A 1483.30 (1545.1045) 35.9267
64 A 1484.60 (1546.4619) 0.2466
65 A 1561.78 (1626.8504) 4.4843
66 A 1565.90 (1631.1412) 0.2299
67 A 1578.35 (1644.1192) 0.1143
68 A 1593.21 (1659.5979) 21.2909
69 A 1605.72 (1672.6265) 0.8721
70 A 1643.16 (1711.6225) 4.9176
71 A 3022.32 (3148.2535) 0.0071
72 A 3033.11 (3159.4890) 6.4538
73 A 3033.95 (3160.3626) 57.0771
74 A 3048.29 (3175.2986) 12.9119
75 A 3049.00 (3176.0438) 19.9236
76 A 3049.28 (3176.3307) 10.6512
77 A 3056.04 (3183.3758) 0.2573
78 A 3056.50 (3183.8517) 1.7088
79 A 3065.59 (3193.3232) 5.8321
80 A 3065.77 (3193.5139) 22.9501
81 A 3074.85 (3202.9727) 9.9087
82 A 3075.15 (3203.2777) 66.0149
83 A 3082.27 (3210.6956) 68.3744
84 A 3082.57 (3211.0077) 3.3022
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"?