WebMO Job Summary

133844: C16H14 (1E,3E)-1,4-diphenylbuta-1,3-diene C2 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 -618.101422849 Hartree
ZPE 0.247940 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -617.840409 Hartree
Enthalpy -617.839465 Hartree
Free Energy -617.896996 Hartree
Cv 51.005 cal/mol-K
Entropy 121.084 cal/mol-K
Dipole Moment 0.0299 Debye
Server class (134742)
CPU time 4541.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -618.100199197  
1 -618.101822859  
2 -618.101098828  
3 -618.101304421  
4 -618.101338278  
5 -618.101372492  
6 -618.101400416  
7 -618.101414767  
8 -618.101421272  
9 -618.101422686  
10 -618.101422764  
11 -618.101422795  
12 -618.100973860  
13 -618.101395965  
14 -618.101414239  
15 -618.101418131  
16 -618.101422839  
17 -618.101422846  
18 -618.101422849  
19 -618.101422849  
20 -618.101422849  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.37932 0.07936557230
b 0.14409 0.00480632505
c 0.14398 0.00480265584

Partial Charges

Atom Symbol Charge
1 C -0.128902  
2 C -0.129501  
3 C -0.130022  
4 C -0.182198  
5 C 0.174421  
6 C -0.196268  
7 H 0.128995  
8 C -0.145219  
9 C -0.177892  
10 C -0.177890  
11 C -0.145214  
12 C 0.174443  
13 C -0.182199  
14 C -0.130021  
15 C -0.129500  
16 C -0.128901  
17 C -0.196280  
18 H 0.128996  
19 H 0.130286  
20 H 0.129632  
21 H 0.130075  
22 H 0.127620  
23 H 0.127816  
24 H 0.141145  
25 H 0.141148  
26 H 0.127814  
27 H 0.127622  
28 H 0.130074  
29 H 0.129631  
30 H 0.130285  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -198.95 (-207.2387) 0.1652
2 A 10.89 (11.3458) 0.0007
3 A 24.72 (25.7515) 0.0061
4 A 38.59 (40.1962) 0.1264
5 A 44.95 (46.8186) 0.1695
6 A 128.81 (134.1740) 0.0363
7 A 159.01 (165.6332) 0.5071
8 A 177.69 (185.0951) 0.1397
9 A 249.38 (259.7738) 0.1218
10 A 277.50 (289.0585) 0.0138
11 A 384.27 (400.2766) 2.4866
12 A 394.27 (410.6956) 0.2643
13 A 398.57 (415.1792) 0.2027
14 A 402.56 (419.3337) 0.3281
15 A 438.69 (456.9694) 3.8352
16 A 499.51 (520.3208) 5.4737
17 A 499.81 (520.6372) 1.9159
18 A 583.98 (608.3122) 0.0021
19 A 609.51 (634.9107) 0.0333
20 A 609.56 (634.9635) 0.0062
21 A 633.44 (659.8310) 9.9237
22 A 676.05 (704.2178) 13.9016
23 A 678.23 (706.4891) 17.7006
24 A 726.38 (756.6490) 48.2156
25 A 734.09 (764.6726) 34.5982
26 A 791.20 (824.1710) 0.3514
27 A 799.56 (832.8700) 0.6486
28 A 819.11 (853.2437) 0.0247
29 A 819.21 (853.3466) 0.0935
30 A 835.84 (870.6665) 1.2455
31 A 861.46 (897.3514) 1.1498
32 A 886.04 (922.9565) 0.1566
33 A 889.02 (926.0659) 0.3080
34 A 924.48 (963.0048) 0.0062
35 A 924.62 (963.1410) 0.0224
36 A 947.88 (987.3783) 9.2807
37 A 951.28 (990.9200) 1.4093
38 A 961.78 (1001.8558) 18.1853
39 A 975.29 (1015.9312) 0.0227
40 A 975.31 (1015.9490) 0.1469
41 A 977.48 (1018.2047) 24.8195
42 A 1015.52 (1057.8365) 0.0733
43 A 1016.95 (1059.3211) 3.4480
44 A 1046.19 (1089.7796) 1.1043
45 A 1068.74 (1113.2702) 4.0878
46 A 1073.64 (1118.3761) 1.7675
47 A 1145.37 (1193.0989) 0.1221
48 A 1145.38 (1193.1046) 0.0011
49 A 1168.34 (1217.0192) 0.0374
50 A 1168.36 (1217.0426) 0.0802
51 A 1187.83 (1237.3275) 0.1263
52 A 1195.90 (1245.7243) 1.2374
53 A 1239.89 (1291.5534) 11.6916
54 A 1254.91 (1307.1930) 1.8761
55 A 1287.52 (1341.1618) 8.2791
56 A 1291.91 (1345.7419) 2.4466
57 A 1312.30 (1366.9830) 3.5919
58 A 1315.47 (1370.2790) 0.3026
59 A 1320.46 (1375.4751) 4.8567
60 A 1326.98 (1382.2698) 0.9639
61 A 1435.78 (1495.6037) 6.8471
62 A 1438.63 (1498.5732) 4.1322
63 A 1484.50 (1546.3558) 25.2345
64 A 1485.68 (1547.5783) 0.2275
65 A 1569.08 (1634.4558) 1.2092
66 A 1570.76 (1636.2051) 1.5271
67 A 1595.48 (1661.9607) 14.6806
68 A 1595.83 (1662.3216) 0.0588
69 A 1634.26 (1702.3560) 3.6634
70 A 1655.49 (1724.4720) 0.6100
71 A 3004.46 (3129.6432) 37.6880
72 A 3007.77 (3133.0921) 8.4658
73 A 3025.25 (3151.2988) 6.2712
74 A 3025.38 (3151.4388) 36.2405
75 A 3049.21 (3176.2594) 19.2762
76 A 3049.24 (3176.2893) 1.1220
77 A 3055.53 (3182.8401) 0.2882
78 A 3055.54 (3182.8528) 0.0757
79 A 3065.08 (3192.7876) 26.9030
80 A 3065.10 (3192.8128) 7.7457
81 A 3073.43 (3201.4917) 35.2666
82 A 3073.45 (3201.5077) 45.3370
83 A 3081.60 (3210.0033) 47.4930
84 A 3081.73 (3210.1345) 0.2820
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

BULLDOZER: SOMEONE WHO SLEEPS THROUGH SPEECHES.