WebMO Job Summary

125028: 1. Biphenyl (0° Dihedral), Transition State Optimization - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N M062X/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivit
Stoichiometry C12H10
Symmetry D2H
Basis 6-311+G(2d,p)
RM062X Energy -463.227269174 Hartree
ZPE 0.182413 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -463.036841 Hartree
Enthalpy -463.035896 Hartree
Free Energy -463.076697 Hartree
Cv 34.286 cal/mol-K
Entropy 85.873 cal/mol-K
Dipole Moment 0.0000 Debye
Server batch (127467)
CPU time 5488.2 sec

Geometry Sequence Energies

Step Energy  
0 -463.226598694  
1 -463.227256837  
2 -463.227269174  
3 -463.227269174  
4 -463.227269174  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.90731 0.09697742296
b 0.55489 0.01850913808
c 0.46596 0.01554275258

Partial Charges

Atom Symbol Charge
1 C -0.319882  
2 C -0.155479  
3 C -0.319882  
4 C -0.223348  
5 C 0.626841  
6 C -0.223348  
7 H 0.123398  
8 C 0.626841  
9 C -0.223348  
10 C -0.319882  
11 C -0.155479  
12 C -0.319882  
13 C -0.223348  
14 H 0.123398  
15 H 0.121868  
16 H 0.124566  
17 H 0.121868  
18 H 0.123398  
19 H 0.123398  
20 H 0.121868  
21 H 0.124566  
22 H 0.121868  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 AU -86.5660 0.0000
2 B3U 100.0683 0.9373
3 B2U 198.5031 0.2130
4 B2G 225.7879 0.0000
5 AG 341.8614 0.0000
6 AU 392.1491 0.0000
7 B3G 412.3712 0.0000
8 B1G 415.1641 0.0000
9 B3U 448.7132 7.0994
10 B2G 553.5284 0.0000
11 B1U 622.6814 8.4706
12 B3G 625.8131 0.0000
13 B2U 643.5486 0.0335
14 B2G 680.5734 0.0000
15 B3U 719.4020 76.9023
16 B3U 754.1545 93.6493
17 AG 760.5913 0.0000
18 B2G 808.9752 0.0000
19 AU 829.0220 0.0000
20 B1G 859.5029 0.0000
21 B2G 932.6987 0.0000
22 B3U 933.4394 1.6859
23 AU 982.2556 0.0000
24 B1G 994.3800 0.0000
25 B2G 1012.1606 0.0000
26 B3U 1015.5522 0.0183
27 B1U 1019.1554 1.2704
28 AG 1026.8356 0.0000
29 B1U 1037.2995 4.0103
30 B1U 1073.4589 7.1885
31 AG 1083.1728 0.0000
32 B3G 1114.4644 0.0000
33 B2U 1138.3927 8.1308
34 B3G 1179.5713 0.0000
35 B2U 1193.0075 0.2467
36 B1U 1208.5031 1.2159
37 AG 1256.2115 0.0000
38 B2U 1304.3160 0.7476
39 AG 1312.8991 0.0000
40 B3G 1321.0139 0.0000
41 B3G 1359.7873 0.0000
42 B2U 1396.8006 2.3516
43 B2U 1476.2487 8.6191
44 B3G 1513.4636 0.0000
45 B1U 1533.0557 44.1915
46 AG 1576.8883 0.0000
47 B2U 1652.2405 5.0259
48 B3G 1667.9064 0.0000
49 AG 1679.7493 0.0000
50 B1U 1682.6595 18.6710
51 B1U 3178.9382 4.7359
52 AG 3180.4717 0.0000
53 B3G 3185.6514 0.0000
54 B2U 3188.3224 12.5101
55 B1U 3198.0649 15.2762
56 AG 3203.3126 0.0000
57 B3G 3203.6637 0.0000
58 B1U 3208.2469 6.6097
59 B2U 3226.1508 11.9793
60 AG 3227.4137 0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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