WebMO Job Summary

134126: C22H20O4 Diels-Alder TS terphenyl synthesis, 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 freq
Method B3LYP
Stoichiometry C22H20O4
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -1151.1235812 Hartree
ZPE 0.365238 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1150.733625 Hartree
Enthalpy -1150.732681 Hartree
Free Energy -1150.815836 Hartree
Cv 90.884 cal/mol-K
Entropy 175.015 cal/mol-K
Dipole Moment 1.7457 Debye
Server class (135064)
CPU time 59530.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -1151.14916657  
1 -1151.17182929  
2 -1151.14838144  
3 -1151.16030490  
4 -1151.17929581  
5 -1151.16462609  
6 -1151.13556573  
7 -1151.12160850  
8 -1151.10682780  
9 -1151.10144524  
10 -1151.09698852  
11 -1151.09929296  
12 -1151.10421576  
13 -1151.10895582  
14 -1151.11266814  
15 -1151.11197909  
16 -1151.11616615  
17 -1151.11669869  
18 -1151.11439863  
19 -1151.10498556  
20 -1151.11301535  
21 -1151.11693435  
22 -1151.11639649  
23 -1151.11361353  
24 -1151.11723913  
25 -1151.11775805  
26 -1151.11765221  
27 -1151.11889811  
28 -1151.11935738  
29 -1151.11952347  
30 -1151.12092296  
31 -1151.12105004  
32 -1151.12129636  
33 -1151.12080660  
34 -1151.12160824  
35 -1151.12145341  
36 -1151.12218844  
37 -1151.12200605  
38 -1151.12249292  
39 -1151.12255399  
40 -1151.12239060  
41 -1151.12254177  
42 -1151.12271380  
43 -1151.12272937  
44 -1151.12308077  
45 -1151.12300859  
46 -1151.12260847  
47 -1151.12275817  
48 -1151.12271220  
49 -1151.12281152  
50 -1151.12202760  
51 -1151.12294605  
52 -1151.12344389  
53 -1151.12352057  
54 -1151.12346335  
55 -1151.12324717  
56 -1151.12303301  
57 -1151.12302005  
58 -1151.12311155  
59 -1151.12297318  
60 -1151.12298581  
61 -1151.12304919  
62 -1151.12301392  
63 -1151.12314327  
64 -1151.12320035  
65 -1151.12331038  
66 -1151.12320994  
67 -1151.12340397  
68 -1151.12324691  
69 -1151.12310386  
70 -1151.12350963  
71 -1151.12352907  
72 -1151.12355607  
73 -1151.12339058  
74 -1151.12311696  
75 -1151.12353517  
76 -1151.12356959  
77 -1151.12357748  
78 -1151.12356769  
79 -1151.12358009  
80 -1151.12358041  
81 -1151.12358062  
82 -1151.12358082  
83 -1151.12358074  
84 -1151.12358106  
85 -1151.12358116  
86 -1151.12358120  
87 -1151.12358120  
88 -1151.12358120  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.27614 0.00921103892
b 0.17803 0.00593844159
c 0.13561 0.00452346269

Partial Charges

Atom Symbol Charge
1 C -0.293777  
2 C -0.076290  
3 C -0.134293  
4 C -0.176239  
5 C 0.206124  
6 C -0.217227  
7 C 0.630293  
8 O -0.489196  
9 O -0.437227  
10 C -0.220264  
11 H 0.169106  
12 H 0.170470  
13 H 0.171951  
14 C 0.500003  
15 O -0.512700  
16 O -0.466494  
17 C -0.213056  
18 H 0.161588  
19 H 0.171302  
20 H 0.154443  
21 H 0.152581  
22 C 0.155585  
23 C -0.155886  
24 C -0.118949  
25 C -0.122064  
26 C -0.132633  
27 C -0.169477  
28 H 0.147232  
29 H 0.136628  
30 H 0.134263  
31 H 0.136034  
32 H 0.141368  
33 H 0.144039  
34 H 0.156677  
35 H 0.194503  
36 C 0.166296  
37 C -0.179144  
38 C -0.134630  
39 C -0.128702  
40 C -0.132118  
41 C -0.182031  
42 H 0.126148  
43 H 0.125759  
44 H 0.124751  
45 H 0.134281  
46 H 0.180977  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -275.02 (-286.4755) 77.2352
2 A 16.97 (17.6803) 0.7064
3 A 30.39 (31.6600) 1.4048
4 A 37.06 (38.6020) 1.7096
5 A 39.14 (40.7718) 1.4991
6 A 45.65 (47.5480) 1.2173
7 A 54.71 (56.9919) 0.2393
8 A 56.86 (59.2330) 0.2522
9 A 71.07 (74.0345) 0.7716
10 A 79.56 (82.8742) 1.4415
11 A 84.63 (88.1554) 1.9017
12 A 100.32 (104.4979) 1.6799
13 A 109.82 (114.3941) 0.7086
14 A 115.76 (120.5827) 0.7330
15 A 133.44 (138.9978) 0.9513
16 A 145.55 (151.6134) 1.0399
17 A 151.38 (157.6888) 2.5375
18 A 157.04 (163.5826) 2.3230
19 A 199.61 (207.9285) 2.1336
20 A 208.25 (216.9243) 1.0139
21 A 233.03 (242.7409) 1.2644
22 A 262.23 (273.1591) 15.3740
23 A 289.62 (301.6919) 12.1438
24 A 302.32 (314.9129) 14.7665
25 A 325.11 (338.6522) 12.6593
26 A 338.00 (352.0861) 12.3327
27 A 359.69 (374.6765) 24.3781
28 A 382.71 (398.6573) 1.0048
29 A 395.11 (411.5714) 4.1648
30 A 401.36 (418.0845) 0.1281
31 A 420.85 (438.3807) 2.9532
32 A 447.81 (466.4652) 5.8227
33 A 482.53 (502.6310) 5.0720
34 A 503.75 (524.7432) 4.1123
35 A 525.37 (547.2603) 5.0314
36 A 584.71 (609.0738) 25.2830
37 A 601.12 (626.1717) 25.7536
38 A 604.07 (629.2369) 5.6166
39 A 608.84 (634.2072) 4.8202
40 A 637.49 (664.0514) 20.1466
41 A 669.92 (697.8384) 29.7200
42 A 677.06 (705.2740) 13.5524
43 A 679.08 (707.3741) 4.7431
44 A 687.38 (716.0215) 47.2623
45 A 700.84 (730.0376) 7.9084
46 A 723.99 (754.1579) 0.0678
47 A 730.02 (760.4399) 33.0178
48 A 735.19 (765.8258) 1.8855
49 A 747.89 (779.0542) 64.0807
50 A 789.15 (822.0348) 6.8412
51 A 800.03 (833.3599) 35.8475
52 A 814.41 (848.3441) 2.2035
53 A 827.63 (862.1138) 1.7512
54 A 834.75 (869.5311) 55.6175
55 A 879.00 (915.6291) 16.6518
56 A 885.34 (922.2339) 22.2737
57 A 901.02 (938.5627) 1.0845
58 A 910.19 (948.1125) 9.2710
59 A 928.86 (967.5577) 2.9599
60 A 935.93 (974.9263) 0.3593
61 A 937.48 (976.5465) 26.2871
62 A 942.22 (981.4837) 6.8260
63 A 954.95 (994.7426) 0.2070
64 A 961.71 (1001.7862) 0.6085
65 A 974.89 (1015.5123) 0.6326
66 A 975.31 (1015.9442) 1.1924
67 A 989.07 (1030.2836) 28.2481
68 A 1013.73 (1055.9666) 1.0792
69 A 1019.43 (1061.9065) 1.4804
70 A 1037.64 (1080.8793) 87.8059
71 A 1071.69 (1116.3414) 8.5031
72 A 1076.08 (1120.9196) 7.0239
73 A 1098.87 (1144.6561) 108.6952
74 A 1116.93 (1163.4707) 1.7998
75 A 1132.98 (1180.1918) 5.7117
76 A 1135.86 (1183.1902) 1.1818
77 A 1145.80 (1193.5411) 0.1548
78 A 1146.62 (1194.3956) 0.1749
79 A 1164.91 (1213.4487) 50.0499
80 A 1166.08 (1214.6646) 30.5811
81 A 1168.17 (1216.8467) 62.5752
82 A 1176.87 (1225.9032) 15.2455
83 A 1182.88 (1232.1650) 32.5573
84 A 1204.38 (1254.5655) 850.8437
85 A 1220.70 (1271.5597) 633.4595
86 A 1235.87 (1287.3609) 7.1006
87 A 1268.02 (1320.8515) 1.8336
88 A 1304.28 (1358.6296) 1.5657
89 A 1316.32 (1371.1673) 4.5477
90 A 1317.28 (1372.1654) 0.5548
91 A 1318.48 (1373.4156) 15.0989
92 A 1393.03 (1451.0710) 1.0963
93 A 1412.92 (1471.7931) 35.4046
94 A 1428.73 (1488.2638) 6.1160
95 A 1431.05 (1490.6742) 18.4533
96 A 1434.06 (1493.8146) 14.8285
97 A 1446.35 (1506.6156) 11.4147
98 A 1450.69 (1511.1311) 7.6767
99 A 1451.99 (1512.4844) 6.0392
100 A 1458.12 (1518.8753) 27.1800
101 A 1462.38 (1523.3076) 11.6023
102 A 1465.72 (1526.7931) 6.2516
103 A 1482.45 (1544.2146) 9.8009
104 A 1483.85 (1545.6739) 4.1211
105 A 1542.20 (1606.4547) 68.7847
106 A 1567.07 (1632.3626) 13.1353
107 A 1573.31 (1638.8661) 3.7487
108 A 1590.07 (1656.3258) 3.5008
109 A 1591.83 (1658.1573) 2.2005
110 A 1635.20 (1703.3310) 197.2033
111 A 1709.83 (1781.0719) 234.0267
112 A 1886.75 (1965.3618) 468.0997
113 A 2938.97 (3061.4320) 41.7167
114 A 2951.67 (3074.6531) 47.7739
115 A 2999.02 (3123.9741) 7.6841
116 A 3007.27 (3132.5699) 27.6312
117 A 3018.77 (3144.5532) 10.5684
118 A 3022.86 (3148.8153) 18.0441
119 A 3023.56 (3149.5379) 18.7439
120 A 3037.94 (3164.5221) 14.4116
121 A 3044.32 (3171.1653) 22.2197
122 A 3045.60 (3172.4972) 3.1125
123 A 3056.35 (3183.6930) 6.9420
124 A 3056.48 (3183.8327) 15.6772
125 A 3058.07 (3185.4848) 0.2222
126 A 3067.34 (3195.1455) 4.8584
127 A 3067.63 (3195.4514) 28.2205
128 A 3075.56 (3203.7111) 15.4356
129 A 3078.00 (3206.2511) 23.4983
130 A 3082.91 (3211.3664) 25.6328
131 A 3092.18 (3221.0217) 10.4776
132 A 3110.01 (3239.5950) 2.7594
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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