WebMO Job Summary

246442: C20H16O3 TS A, Transition State Optimization & - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FRE
Stoichiometry C20H16O3
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -997.375914645 Hartree
ZPE 0.307253 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -997.050203 Hartree
Enthalpy -997.049258 Hartree
Free Energy -997.116677 Hartree
Cv 73.234 cal/mol-K
Entropy 141.895 cal/mol-K
Dipole Moment 5.2759 Debye
Server batch (250241)
CPU time 10171.1 sec

Geometry Sequence Energies

Step Energy  
0 -997.378140755  
1 -997.380903251  
2 -997.377118541  
3 -997.375553857  
4 -997.375602415  
5 -997.375886762  
6 -997.375911260  
7 -997.375914366  
8 -997.375914645  
9 -997.375914645  
10 -997.375914645  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.62970 0.02100453107
b 0.14120 0.00470992502
c 0.12688 0.00423226124

Partial Charges

Atom Symbol Charge
1 C -0.235834  
2 C 0.196235  
3 C -0.153787  
4 C -0.133985  
5 C -0.123871  
6 C -0.127689  
7 C -0.192613  
8 H 0.125457  
9 H 0.134453  
10 H 0.136166  
11 H 0.139701  
12 H 0.147560  
13 C -0.109209  
14 C -0.109209  
15 C -0.235834  
16 H 0.161677  
17 C 0.196235  
18 C -0.153787  
19 C -0.133985  
20 C -0.123871  
21 C -0.127689  
22 C -0.192613  
23 H 0.125457  
24 H 0.134453  
25 H 0.136166  
26 H 0.139701  
27 H 0.147560  
28 C -0.235683  
29 C 0.631265  
30 O -0.468491  
31 C 0.631265  
32 O -0.457359  
33 C -0.235683  
34 H 0.180566  
35 O -0.457359  
36 H 0.180566  
37 H 0.151194  
38 H 0.151194  
39 H 0.161677  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A' -475.0580 0.8799
2 A" 31.4169 0.3461
3 A' 41.5718 0.2052
4 A" 52.5175 0.0000
5 A' 53.1683 0.1214
6 A' 73.0423 0.8769
7 A" 85.6236 0.3071
8 A" 122.6920 6.6067
9 A' 132.1841 1.3689
10 A" 142.1426 1.7380
11 A" 168.9352 0.0137
12 A' 178.8083 3.8120
13 A' 181.6762 0.2152
14 A' 232.9262 0.6426
15 A' 300.5253 0.8023
16 A" 325.4338 8.3214
17 A" 398.4152 1.7639
18 A' 400.1363 7.2484
19 A" 417.2523 0.4852
20 A' 418.1523 0.6282
21 A' 427.0247 0.0796
22 A" 437.3492 0.1284
23 A" 467.6701 23.5911
24 A' 524.3848 10.3698
25 A" 530.2267 0.1628
26 A" 559.0655 18.1622
27 A" 606.9761 0.6830
28 A' 613.7438 3.1780
29 A' 622.0485 2.8270
30 A' 633.7023 0.0707
31 A" 634.5627 0.1608
32 A" 691.5437 17.9538
33 A' 705.8617 38.6835
34 A" 706.5438 0.8221
35 A" 720.2251 14.5792
36 A' 742.1910 20.3162
37 A" 760.2710 2.9131
38 A' 771.6695 79.3132
39 A" 779.0346 0.8327
40 A' 781.1636 4.1275
41 A' 840.9796 13.3389
42 A" 850.7950 0.0030
43 A' 851.6131 0.1774
44 A' 873.1818 2.2402
45 A' 890.2859 0.6991
46 A" 892.6987 112.2117
47 A" 908.7514 151.6585
48 A" 922.9736 11.4726
49 A' 926.1602 0.9059
50 A" 928.3811 9.9192
51 A' 965.9419 0.1803
52 A" 966.2277 0.0267
53 A" 973.7080 0.8204
54 A' 997.4314 0.0233
55 A" 997.4616 0.1063
56 A' 1016.1817 2.5613
57 A" 1016.7813 1.2365
58 A' 1017.5915 19.4643
59 A" 1045.1645 6.6489
60 A' 1056.6748 0.5660
61 A" 1059.2191 2.3229
62 A' 1076.1225 3.4827
63 A" 1093.6424 41.3460
64 A' 1110.0961 8.9202
65 A" 1115.8046 0.1981
66 A' 1124.2640 0.9387
67 A' 1195.1130 0.0421
68 A" 1195.1291 0.0296
69 A" 1213.5625 4.3370
70 A' 1219.3080 1.5640
71 A" 1222.9503 0.9052
72 A' 1254.3908 5.7699
73 A' 1261.0409 246.2061
74 A" 1274.1893 5.1193
75 A' 1288.8198 14.4712
76 A' 1326.5813 0.9592
77 A" 1333.8227 21.6142
78 A" 1338.6231 1.9076
79 A" 1371.7803 3.4057
80 A' 1372.0252 2.9875
81 A" 1379.3528 0.5823
82 A' 1402.8207 1.3480
83 A' 1410.9367 2.1206
84 A" 1493.6905 7.9426
85 A' 1506.2298 10.2690
86 A" 1540.8473 33.8034
87 A' 1546.5673 0.0123
88 A" 1573.5342 27.0940
89 A' 1602.9914 15.7302
90 A" 1638.5024 3.4354
91 A' 1639.5845 1.1772
92 A' 1660.9554 0.1033
93 A" 1661.0950 0.2550
94 A" 1843.1778 455.4505
95 A' 1900.9792 242.3544
96 A' 3162.5279 3.3859
97 A" 3164.3789 1.6344
98 A" 3172.6214 12.7474
99 A' 3172.6718 9.9294
100 A" 3187.2559 16.7533
101 A' 3189.5140 1.3005
102 A" 3189.7979 2.2303
103 A' 3199.5654 39.2986
104 A" 3199.9863 2.1558
105 A' 3202.9966 3.4722
106 A" 3210.8960 68.3898
107 A' 3211.1749 9.9674
108 A" 3222.5073 3.8267
109 A' 3222.8457 11.8360
110 A" 3244.1468 0.7971
111 A' 3256.8226 0.1114
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir