WebMO Job Summary

567529: 8. Endo TState (C9H8O3), Transition State Optimization - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N M062X/cc-pVTZ OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ
Stoichiometry C9H8O3
Symmetry CS
Basis CC-pVTZ
RM062X Energy -573.363390275 Hartree
ZPE 0.152868 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -573.201650 Hartree
Enthalpy -573.200706 Hartree
Free Energy -573.244729 Hartree
Cv 35.447 cal/mol-K
Entropy 92.654 cal/mol-K
Dipole Moment 5.8971 Debye
Server chem344 (2215631)
CPU time 38265.2 sec

Geometry Sequence Energies

Step Energy  
0 -573.362567979  
1 -573.364791488  
2 -573.362571198  
3 -573.362976461  
4 -573.363319308  
5 -573.363363505  
6 -573.363382271  
7 -573.363387981  
8 -573.363390275  
9 -573.363390275  
10 -573.363390275  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.40619 0.04690544950
b 1.12567 0.03754830950
c 0.82831 0.02762944757

Partial Charges

Atom Symbol Charge
1 C -0.277008  
2 C -0.098763  
3 C -0.194076  
4 C -0.194076  
5 C -0.098763  
6 H 0.185632  
7 H 0.185917  
8 H 0.185917  
9 H 0.185632  
10 H 0.180034  
11 H 0.157840  
12 C -0.268598  
13 C -0.268598  
14 C 0.345467  
15 O -0.186389  
16 C 0.345467  
17 O -0.310691  
18 O -0.310691  
19 H 0.217873  
20 H 0.217873  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A' -443.4445 0.8623
2 A" 85.1769 1.0183
3 A" 143.5285 0.2510
4 A' 143.5848 5.8758
5 A' 194.9366 0.6832
6 A" 238.5602 2.6083
7 A' 293.0579 2.3850
8 A' 414.9985 6.6371
9 A" 447.4224 2.2133
10 A' 466.6575 2.0647
11 A" 578.7390 0.3537
12 A" 620.1384 10.0711
13 A' 640.3945 0.9152
14 A" 731.9563 19.5479
15 A' 755.9855 23.7031
16 A' 769.0061 9.6182
17 A" 792.3668 0.3140
18 A' 803.4883 17.4986
19 A" 812.6743 0.0588
20 A' 852.2988 49.9761
21 A" 866.9823 0.0293
22 A' 912.0954 3.1085
23 A' 920.5730 10.2868
24 A" 950.5195 41.9119
25 A" 967.3135 118.7630
26 A' 982.0475 0.4164
27 A" 991.2090 3.2738
28 A' 999.8304 13.1149
29 A" 1006.6672 3.2763
30 A' 1069.4039 0.8299
31 A" 1091.5647 24.7829
32 A" 1102.8048 53.2951
33 A' 1103.4366 4.5839
34 A' 1137.8406 2.9993
35 A" 1139.8171 0.0294
36 A" 1285.4115 2.5356
37 A' 1305.0245 235.6207
38 A" 1321.0286 3.8204
39 A" 1338.6875 0.5730
40 A' 1400.8858 23.0944
41 A' 1457.3233 17.9577
42 A' 1472.7712 3.6027
43 A' 1519.2014 1.6476
44 A" 1528.8205 12.7284
45 A" 1896.4370 740.1652
46 A' 1960.5668 264.8750
47 A' 3054.2169 2.4960
48 A' 3144.3991 9.2051
49 A" 3210.6261 0.1701
50 A' 3218.9812 0.0982
51 A" 3226.9455 0.3771
52 A' 3236.4164 0.1579
53 A" 3241.1674 0.1816
54 A' 3255.2735 2.5398
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD)