WebMO Job Summary

402054: C12H10, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry C12H10
Symmetry D2
Basis 6-311+G(2d,p)
RB3LYP Energy -463.435333301 Hartree
ZPE 0.180822 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -463.245596 Hartree
Enthalpy -463.244652 Hartree
Free Energy -463.287870 Hartree
Cv 36.425 cal/mol-K
Entropy 90.960 cal/mol-K
Dipole Moment 0.0000 Debye
Server batch (413224)
CPU time 7364.1 sec

Geometry Sequence Energies

Step Energy  
0 -463.388237075  
1 -463.429034391  
2 -463.435130008  
3 -463.435283384  
4 -463.435319500  
5 -463.435328352  
6 -463.435332959  
7 -463.435333301  
8 -463.435333301  
9 -463.435333301  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.87944 0.09604777983
b 0.54723 0.01825362798
c 0.47832 0.01595503780

Partial Charges

Atom Symbol Charge
1 C -0.146315  
2 C -0.170159  
3 C -0.146315  
4 C -0.479510  
5 C 0.991937  
6 C -0.479510  
7 H 0.090224  
8 C 0.991937  
9 C -0.479510  
10 C -0.146315  
11 C -0.170159  
12 C -0.146315  
13 C -0.479510  
14 H 0.090224  
15 H 0.082827  
16 H 0.083770  
17 H 0.082827  
18 H 0.090224  
19 H 0.090224  
20 H 0.082827  
21 H 0.083770  
22 H 0.082827  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 63.9467 0.0000
2 B3 94.0407 0.8835
3 B2 126.1781 0.1323
4 B2 267.5468 0.0066
5 A 313.1189 0.0000
6 B3 368.7477 0.4497
7 B1 414.4977 0.4692
8 A 420.2955 0.0000
9 B3 502.5230 8.7389
10 B2 557.7804 3.2294
11 B1 627.8375 7.1955
12 B3 630.3974 0.0000
13 B2 642.4240 0.0762
14 B2 710.1140 11.1879
15 B3 714.6273 69.0425
16 B3 753.6580 67.4164
17 A 757.6772 0.0000
18 B2 795.6233 6.8952
19 A 854.0293 0.0000
20 B1 854.3500 0.2947
21 B3 922.2087 2.4572
22 B2 939.5928 1.0736
23 B1 979.2993 0.5916
24 A 979.6149 0.0000
25 B2 998.5390 0.0231
26 B3 998.7244 0.1036
27 B1 1011.2820 1.3988
28 A 1021.4657 0.0000
29 B1 1031.1630 7.1692
30 A 1052.5234 0.0000
31 B1 1066.0467 2.5318
32 B2 1100.8504 7.8627
33 B3 1106.2092 0.8541
34 B3 1183.4926 0.0000
35 B2 1184.1036 0.0218
36 B1 1204.9802 0.2549
37 A 1211.5070 0.0000
38 B2 1293.2615 1.0412
39 A 1300.6960 0.0000
40 B3 1320.8029 0.0490
41 B2 1362.4609 1.1300
42 B3 1362.7235 0.0681
43 B2 1465.4235 6.8313
44 B3 1493.3551 1.1862
45 B1 1521.4119 28.6420
46 A 1541.0309 0.0000
47 B2 1607.1629 3.6461
48 B3 1621.8345 0.2271
49 A 1639.1911 0.0000
50 B1 1641.5727 15.0283
51 B1 3158.9359 7.3551
52 A 3159.8796 0.0000
53 B3 3164.0818 0.0284
54 B2 3166.8627 5.4656
55 B1 3173.6863 20.8991
56 A 3177.2618 0.0000
57 B3 3179.3841 7.3441
58 B2 3182.1610 38.1739
59 B1 3188.2466 27.7397
60 A 3189.4172 0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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