WebMO Job Summary

133841: C16H14 (1E,3E)-1,4-diphenylbuta-1,3-diene, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C16H14
Symmetry C2H
Basis 6-31G(d)
RB3LYP Energy -618.117382549 Hartree
ZPE 0.248953 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -617.854958 Hartree
Enthalpy -617.854014 Hartree
Free Energy -617.910506 Hartree
Cv 52.578 cal/mol-K
Entropy 118.898 cal/mol-K
Dipole Moment 0.0000 Debye
Server class (134739)
CPU time 1032.2 sec

Geometry Sequence Energies

Step Energy (au)  
0 -618.086569741  
1 -618.112679774  
2 -618.116633967  
3 -618.117365258  
4 -618.117381724  
5 -618.117382549  
6 -618.117382549  
7 -618.117382549  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.57857 0.08601183690
b 0.14409 0.00480632505
c 0.13646 0.00455181564

Partial Charges

Atom Symbol Charge
1 C -0.130207  
2 C -0.129498  
3 C -0.130081  
4 C -0.180704  
5 C 0.178005  
6 C -0.194354  
7 H 0.127782  
8 C -0.206358  
9 C -0.103580  
10 C -0.103580  
11 C -0.206358  
12 C 0.178005  
13 C -0.180704  
14 C -0.130081  
15 C -0.129498  
16 C -0.130207  
17 C -0.194354  
18 H 0.127782  
19 H 0.130496  
20 H 0.129999  
21 H 0.130342  
22 H 0.128600  
23 H 0.123136  
24 H 0.126422  
25 H 0.126422  
26 H 0.123136  
27 H 0.128600  
28 H 0.130342  
29 H 0.129999  
30 H 0.130496  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 AU 20.12 (20.9563) 0.0010
2 AU 36.48 (37.9992) 0.2004
3 BU 46.00 (47.9153) 0.3743
4 BG 50.24 (52.3342) 0.0000
5 AG 131.75 (137.2417) 0.0000
6 AU 158.77 (165.3835) 0.1657
7 BG 159.64 (166.2942) 0.0000
8 AG 217.67 (226.7426) 0.0000
9 BU 290.92 (303.0387) 2.1777
10 AU 295.83 (308.1553) 0.0994
11 BG 310.37 (323.3059) 0.0000
12 AU 397.13 (413.6805) 0.0377
13 BG 397.41 (413.9693) 0.0000
14 BU 442.80 (461.2468) 14.7435
15 AG 458.63 (477.7384) 0.0000
16 AU 486.20 (506.4609) 8.3161
17 BG 513.23 (534.6142) 0.0000
18 AG 595.39 (620.1993) 0.0000
19 BU 608.62 (633.9803) 0.2841
20 AG 610.14 (635.5584) 0.0000
21 BU 622.02 (647.9397) 12.8512
22 AU 673.81 (701.8861) 34.0906
23 BG 676.49 (704.6779) 0.0000
24 AU 728.95 (759.3191) 69.2319
25 BG 743.44 (774.4157) 0.0000
26 BU 806.88 (840.5007) 1.3270
27 AU 811.13 (844.9251) 2.1353
28 BG 815.71 (849.6930) 0.0000
29 AU 826.80 (861.2467) 3.6104
30 AG 840.02 (875.0180) 0.0000
31 BG 864.65 (900.6776) 0.0000
32 AU 887.10 (924.0625) 5.0143
33 BG 890.10 (927.1865) 0.0000
34 AU 924.04 (962.5426) 0.2449
35 BG 924.14 (962.6503) 0.0000
36 BG 931.51 (970.3197) 0.0000
37 AU 951.49 (991.1310) 0.4787
38 BG 954.44 (994.2112) 0.0000
39 AG 973.86 (1014.4347) 0.0000
40 BU 974.06 (1014.6472) 0.0419
41 AU 994.83 (1036.2772) 53.1682
42 BU 1016.11 (1058.4443) 3.8487
43 AG 1016.77 (1059.1372) 0.0000
44 AG 1067.32 (1111.7884) 0.0000
45 BU 1069.13 (1113.6764) 6.8816
46 AG 1136.60 (1183.9598) 0.0000
47 BU 1145.33 (1193.0539) 0.2344
48 AG 1145.41 (1193.1325) 0.0000
49 BU 1168.09 (1216.7649) 0.3277
50 AG 1168.19 (1216.8650) 0.0000
51 BU 1191.93 (1241.5989) 0.3197
52 BU 1212.04 (1262.5447) 2.6823
53 AG 1214.17 (1264.7597) 0.0000
54 AG 1280.13 (1333.4731) 0.0000
55 AG 1290.17 (1343.9295) 0.0000
56 BU 1290.76 (1344.5393) 3.9225
57 BU 1313.17 (1367.8896) 1.2528
58 AG 1318.09 (1373.0111) 0.0000
59 BU 1321.37 (1376.4241) 0.8376
60 AG 1345.71 (1401.7781) 0.0000
61 BU 1434.87 (1494.6542) 11.3727
62 AG 1440.55 (1500.5680) 0.0000
63 BU 1482.78 (1544.5576) 33.5612
64 AG 1484.60 (1546.4610) 0.0000
65 BU 1564.25 (1629.4278) 2.3872
66 AG 1567.17 (1632.4641) 0.0000
67 AG 1585.83 (1651.9018) 0.0000
68 BU 1593.75 (1660.1613) 25.2599
69 BU 1613.73 (1680.9654) 1.4938
70 AG 1626.80 (1694.5787) 0.0000
71 BU 3017.19 (3142.9011) 16.7361
72 AG 3018.87 (3144.6575) 0.0000
73 AG 3029.50 (3155.7247) 0.0000
74 BU 3038.64 (3165.2458) 52.0493
75 AG 3049.13 (3176.1791) 0.0000
76 BU 3049.15 (3176.1929) 23.8174
77 AG 3055.96 (3183.2886) 0.0000
78 BU 3056.10 (3183.4420) 1.0613
79 BU 3065.56 (3193.2948) 32.4437
80 AG 3065.60 (3193.3374) 0.0000
81 AG 3074.43 (3202.5281) 0.0000
82 BU 3074.56 (3202.6705) 73.5157
83 BU 3082.16 (3210.5841) 68.9880
84 AG 3082.36 (3210.7931) 0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. -- M.D. KAMEN