WebMO Job Summary

133846: C16H14 (1E,3E)-1,4-diphenylbuta-1,3-diene C2, 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 C2
Basis 6-31G(d)
RB3LYP Energy -618.111256917 Hartree
ZPE 0.248898 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -617.848845 Hartree
Enthalpy -617.847901 Hartree
Free Energy -617.904578 Hartree
Cv 52.595 cal/mol-K
Entropy 119.289 cal/mol-K
Dipole Moment 0.0095 Debye
Server class (134744)
CPU time 1934.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -618.109795473  
1 -618.110795564  
2 -618.111026272  
3 -618.111183699  
4 -618.111236944  
5 -618.111247691  
6 -618.111250411  
7 -618.111253164  
8 -618.111256295  
9 -618.111256840  
10 -618.111256917  
11 -618.111256917  
12 -618.111256917  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.32053 0.07740454898
b 0.15280 0.00509685937
c 0.14524 0.00484468492

Partial Charges

Atom Symbol Charge
1 C -0.129361  
2 C -0.129503  
3 C -0.130185  
4 C -0.181120  
5 C 0.176795  
6 C -0.195473  
7 H 0.128029  
8 C -0.176193  
9 C -0.137722  
10 C -0.137722  
11 C -0.176193  
12 C 0.176795  
13 C -0.181120  
14 C -0.130185  
15 C -0.129503  
16 C -0.129361  
17 C -0.195473  
18 H 0.128029  
19 H 0.130475  
20 H 0.129967  
21 H 0.130296  
22 H 0.129110  
23 H 0.127773  
24 H 0.127111  
25 H 0.127111  
26 H 0.127773  
27 H 0.129110  
28 H 0.130296  
29 H 0.129967  
30 H 0.130475  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 18.97 (19.7593) 0.0007
2 B 35.59 (37.0732) 0.1625
3 A 42.76 (44.5456) 0.0041
4 B 64.55 (67.2437) 0.2679
5 A 97.75 (101.8234) 0.0023
6 A 156.60 (163.1279) 0.0383
7 B 159.23 (165.8597) 1.2587
8 A 223.40 (232.7105) 0.6564
9 B 246.90 (257.1873) 0.0781
10 A 302.42 (315.0172) 0.1623
11 A 373.59 (389.1581) 0.5034
12 B 397.59 (414.1598) 0.0427
13 A 398.17 (414.7609) 0.0022
14 B 434.04 (452.1239) 13.6410
15 B 437.17 (455.3873) 14.9776
16 B 486.41 (506.6761) 6.8207
17 A 506.84 (527.9548) 0.5526
18 A 579.81 (603.9675) 0.2145
19 B 608.80 (634.1680) 0.1997
20 A 608.96 (634.3289) 0.0265
21 B 667.88 (695.7044) 6.7279
22 B 675.05 (703.1735) 25.4812
23 A 676.92 (705.1291) 5.0562
24 B 726.80 (757.0849) 68.9868
25 A 739.47 (770.2859) 8.7096
26 B 807.37 (841.0122) 1.6026
27 A 811.35 (845.1602) 0.2529
28 A 816.82 (850.8493) 0.0037
29 B 821.19 (855.4047) 0.4842
30 A 863.20 (899.1651) 0.0961
31 B 863.75 (899.7433) 1.2902
32 B 888.35 (925.3680) 1.9497
33 A 892.14 (929.3121) 0.4928
34 B 924.85 (963.3831) 0.0050
35 A 924.99 (963.5280) 0.0031
36 B 949.85 (989.4299) 6.4474
37 A 950.20 (989.7929) 0.1496
38 A 964.84 (1005.0445) 1.2842
39 B 967.70 (1008.0171) 45.2155
40 B 974.45 (1015.0476) 1.4911
41 A 975.08 (1015.7039) 0.3196
42 A 1008.58 (1050.5996) 0.0467
43 B 1016.65 (1059.0055) 4.1974
44 A 1031.90 (1074.8917) 0.1455
45 B 1069.44 (1113.9961) 0.6289
46 A 1071.16 (1115.7866) 5.3282
47 B 1145.26 (1192.9813) 0.2003
48 A 1145.32 (1193.0396) 0.0069
49 A 1167.75 (1216.4089) 0.1073
50 B 1167.97 (1216.6361) 0.0874
51 B 1189.79 (1239.3656) 0.5906
52 A 1205.95 (1256.2015) 2.4324
53 A 1254.11 (1306.3659) 1.2457
54 B 1279.98 (1333.3146) 0.2544
55 B 1285.64 (1339.2078) 0.6411
56 A 1314.89 (1369.6761) 0.0026
57 B 1317.77 (1372.6772) 0.3142
58 A 1318.61 (1373.5546) 2.1231
59 A 1323.81 (1378.9657) 0.9030
60 B 1331.40 (1386.8741) 8.2031
61 B 1436.59 (1496.4466) 3.6066
62 A 1438.08 (1497.9949) 6.4269
63 B 1483.23 (1545.0313) 33.8831
64 A 1484.40 (1546.2495) 0.2577
65 A 1563.81 (1628.9656) 4.0483
66 B 1566.08 (1631.3360) 0.3454
67 A 1581.16 (1647.0416) 0.0032
68 B 1593.51 (1659.9062) 19.4188
69 A 1605.79 (1672.6939) 1.0548
70 B 1640.94 (1709.3146) 2.9747
71 B 3021.79 (3147.7027) 3.1287
72 B 3031.05 (3157.3418) 59.6098
73 A 3032.19 (3158.5334) 3.5549
74 A 3042.59 (3169.3690) 22.4821
75 B 3049.21 (3176.2634) 19.9751
76 A 3049.35 (3176.4042) 3.2339
77 B 3055.91 (3183.2410) 0.2364
78 A 3056.11 (3183.4483) 0.5966
79 B 3065.45 (3193.1728) 10.7327
80 A 3065.58 (3193.3083) 18.3435
81 B 3074.23 (3202.3213) 16.2438
82 A 3074.40 (3202.5032) 59.4802
83 B 3081.98 (3210.3976) 66.7951
84 A 3082.23 (3210.6558) 1.5460
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB. YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN