WebMO Job Summary

124560: Biphenyl (90 ° 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 D2D
Basis 6-311+G(2d,p)
RM062X Energy -463.227800001 Hartree
ZPE 0.182181 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -463.037499 Hartree
Enthalpy -463.036555 Hartree
Free Energy -463.077904 Hartree
Cv 34.072 cal/mol-K
Entropy 87.026 cal/mol-K
Dipole Moment 0.0000 Debye
Server batch (126999)
CPU time 7879.7 sec

Geometry Sequence Energies

Step Energy  
0 -463.180625803  
1 -463.220973777  
2 -463.227472115  
3 -463.227789379  
4 -463.227800001  
5 -463.227800001  
6 -463.227800001  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.88289 0.09616285944
b 0.51470 0.01716854398
c 0.51470 0.01716854398

Partial Charges

Atom Symbol Charge
1 C -0.290222  
2 C -0.057710  
3 C -0.290222  
4 C -0.280490  
5 C 0.555430  
6 C -0.280490  
7 H 0.135098  
8 C 0.555430  
9 C -0.280490  
10 C -0.290222  
11 C -0.057710  
12 C -0.290222  
13 C -0.280490  
14 H 0.135098  
15 H 0.125102  
16 H 0.123304  
17 H 0.125102  
18 H 0.135098  
19 H 0.135098  
20 H 0.125102  
21 H 0.123304  
22 H 0.125102  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 B1 -49.1105 0.0000
2 E 95.7307 0.5497
3 E 95.7307 0.5497
4 A1 303.5813 0.0000
5 E 305.1274 0.0139
6 E 305.1274 0.0139
7 B1 412.1131 0.0000
8 A2 412.5989 0.0000
9 E 552.6093 11.8045
10 E 552.6093 11.8045
11 B2 626.2389 4.3470
12 E 634.1192 0.1273
13 E 634.1193 0.1273
14 E 723.6027 46.1243
15 E 723.6027 46.1243
16 A1 762.4812 0.0000
17 E 791.4876 26.1504
18 E 791.4876 26.1504
19 A2 871.2665 0.0000
20 B1 874.4883 0.0000
21 E 949.6806 1.8886
22 E 949.6806 1.8886
23 B1 1000.6224 0.0000
24 A2 1000.6802 0.0000
25 E 1021.4866 0.0925
26 E 1021.4866 0.0925
27 B2 1024.4406 5.6220
28 A1 1026.3240 0.0000
29 B2 1040.2860 7.5351
30 A1 1064.3321 0.0000
31 B2 1081.3181 3.2668
32 E 1110.0287 4.9372
33 E 1110.0288 4.9372
34 E 1180.1228 0.0019
35 E 1180.1228 0.0019
36 A1 1205.3585 0.0000
37 B2 1205.9222 0.9616
38 E 1313.8071 0.0173
39 E 1313.8071 0.0173
40 A1 1328.3974 0.0000
41 E 1355.3474 0.3984
42 E 1355.3474 0.3984
43 E 1491.5588 5.4167
44 E 1491.5588 5.4167
45 B2 1531.4671 27.0821
46 A1 1560.4914 0.0000
47 E 1656.0589 1.1206
48 E 1656.0589 1.1206
49 B2 1676.1714 13.3615
50 A1 1688.7539 0.0000
51 B2 3178.1035 1.8956
52 A1 3178.1574 0.0000
53 E 3182.9625 0.0173
54 E 3182.9625 0.0173
55 B2 3190.3600 8.4633
56 A1 3190.7398 0.0000
57 E 3197.3268 11.4203
58 E 3197.3268 11.4203
59 B2 3205.6001 14.9088
60 A1 3205.8489 0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

YOU WILL NEVER "FIND" TIME FOR ANYTHING. IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON