WebMO Job Summary

2674: C10H8, 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 C10H8
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -385.945593054 Hartree
ZPE 0.145253 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -385.793180 Hartree
Enthalpy -385.792236 Hartree
Free Energy -385.831241 Hartree
Cv 29.914 cal/mol-K
Entropy 82.092 cal/mol-K
Dipole Moment 1.0349 Debye
Server pauling.cs.moravian.edu (9755)
CPU time 5412.5 sec

Geometry Sequence Energies

Step Energy  
0 -385.944739751  
1 -385.945586286  
2 -385.945593054  
3 -385.945593054  
4 -385.945593054  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.86257 0.09548505720
b 1.25901 0.04199605315
c 0.87442 0.02916751161

Partial Charges

Atom Symbol Charge
1 C 0.026913  
2 C -0.122979  
3 C -0.303893  
4 C 0.343335  
5 C -0.183915  
6 C -0.190150  
7 C -0.183915  
8 C 0.343335  
9 C -0.303893  
10 C -0.122979  
11 H 0.084973  
12 H 0.092833  
13 H 0.082288  
14 H 0.088730  
15 H 0.082288  
16 H 0.092833  
17 H 0.084973  
18 H 0.089223  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A2 160.7772 0.0000
2 B1 169.0315 2.2389
3 B1 317.0132 11.0580
4 B2 340.0619 0.9287
5 A1 412.7901 1.6398
6 A2 425.9697 0.0000
7 B2 498.6894 1.8225
8 B1 571.1653 10.9521
9 B1 604.3538 0.3282
10 A1 679.0286 1.1793
11 A2 721.1109 0.0000
12 B1 734.8740 1.4171
13 B2 744.7681 0.3846
14 B1 776.2923 125.0235
15 A2 788.1644 0.0000
16 A1 834.6481 6.7101
17 A2 871.4092 0.0000
18 A1 919.4687 2.8800
19 B1 925.8944 0.1341
20 A1 959.3840 3.8093
21 B1 972.8860 5.6787
22 A2 989.5610 0.0000
23 B1 1005.8263 0.0068
24 B2 1019.7855 12.3050
25 B2 1065.3584 0.9923
26 A1 1080.4623 6.9036
27 B2 1185.5100 0.3313
28 B2 1241.4109 7.0953
29 A1 1243.0192 0.4232
30 A1 1296.8341 4.6682
31 B2 1324.9915 2.5020
32 B2 1338.2239 1.2750
33 A1 1421.1729 99.6466
34 B2 1429.3199 0.0106
35 A1 1487.3742 14.0785
36 B2 1492.0666 8.2718
37 B2 1524.3614 7.4128
38 A1 1579.4096 4.1648
39 A1 1623.6224 62.3389
40 B2 1638.9509 4.6543
41 A1 3127.3763 0.1878
42 B2 3129.1495 12.0432
43 A1 3137.2123 6.0058
44 B2 3156.3702 27.9011
45 A1 3164.6489 18.7356
46 A1 3194.9342 6.2865
47 B2 3212.8043 10.5897
48 A1 3220.9588 8.1973
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

TIME IS IN FACT THE HERO OF THE PLOT. THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954