WebMO Job Summary

133849: C22H20O4 cis isomer terphenyl synthesis, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C22H20O4
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -1151.27294787 Hartree
ZPE 0.371724 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1150.877911 Hartree
Enthalpy -1150.876966 Hartree
Free Energy -1150.956048 Hartree
Cv 88.050 cal/mol-K
Entropy 166.441 cal/mol-K
Dipole Moment 2.5827 Debye
Server class (134747)
CPU time 23799.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -1151.18502160  
1 -1151.24408276  
2 -1151.26381468  
3 -1151.26485353  
4 -1151.26789015  
5 -1151.26863394  
6 -1151.26927498  
7 -1151.27044632  
8 -1151.27085188  
9 -1151.27098554  
10 -1151.27112605  
11 -1151.27122896  
12 -1151.27136593  
13 -1151.27094175  
14 -1151.27242625  
15 -1151.27243219  
16 -1151.27254053  
17 -1151.27273614  
18 -1151.27289686  
19 -1151.27289799  
20 -1151.27277009  
21 -1151.27294711  
22 -1151.27294597  
23 -1151.27294766  
24 -1151.27294785  
25 -1151.27294787  
26 -1151.27294787  
27 -1151.27294787  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.35299 0.01177447900
b 0.13056 0.00435501283
c 0.11386 0.00379796079

Partial Charges

Atom Symbol Charge
1 C -0.295181  
2 C -0.255028  
3 C 0.105839  
4 C -0.164192  
5 H 0.135552  
6 C -0.172706  
7 C 0.089652  
8 C 0.130044  
9 C -0.175167  
10 C -0.134515  
11 C -0.125862  
12 C -0.134792  
13 C -0.195955  
14 H 0.142178  
15 H 0.130938  
16 H 0.129826  
17 H 0.130590  
18 H 0.130815  
19 H 0.135711  
20 C 0.109844  
21 C -0.190757  
22 C -0.133355  
23 C -0.126185  
24 C -0.133778  
25 C -0.169909  
26 H 0.142714  
27 H 0.131377  
28 H 0.128776  
29 H 0.128009  
30 H 0.138584  
31 C 0.644885  
32 O -0.480741  
33 O -0.463334  
34 C -0.223510  
35 H 0.165971  
36 H 0.173642  
37 H 0.176312  
38 H 0.178794  
39 C 0.657372  
40 O -0.467428  
41 O -0.460080  
42 C -0.221877  
43 H 0.158390  
44 H 0.170604  
45 H 0.185601  
46 H 0.172333  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 21.74 (22.6476) 0.2199
2 A 29.43 (30.6606) 0.5748
3 A 35.43 (36.9018) 0.2478
4 A 46.92 (48.8711) 0.9300
5 A 50.48 (52.5884) 0.0927
6 A 62.26 (64.8544) 1.1390
7 A 69.75 (72.6577) 0.1163
8 A 85.62 (89.1857) 0.0683
9 A 99.12 (103.2520) 2.0039
10 A 121.39 (126.4503) 0.9479
11 A 127.74 (133.0609) 0.3668
12 A 136.08 (141.7461) 0.1479
13 A 146.26 (152.3510) 0.6618
14 A 148.98 (155.1919) 0.4002
15 A 191.28 (199.2474) 0.4148
16 A 198.23 (206.4912) 1.7214
17 A 207.81 (216.4691) 0.5301
18 A 217.87 (226.9511) 0.7275
19 A 226.41 (235.8406) 4.6552
20 A 242.53 (252.6398) 1.2970
21 A 250.79 (261.2437) 3.2060
22 A 316.08 (329.2533) 8.5312
23 A 331.91 (345.7379) 13.0246
24 A 349.51 (364.0760) 7.3829
25 A 384.37 (400.3900) 11.1577
26 A 400.50 (417.1879) 0.0486
27 A 401.91 (418.6566) 0.0963
28 A 409.26 (426.3119) 14.5011
29 A 445.96 (464.5406) 2.3278
30 A 488.40 (508.7476) 0.6274
31 A 502.46 (523.3929) 7.6949
32 A 518.53 (540.1378) 6.9188
33 A 553.62 (576.6836) 0.8411
34 A 582.77 (607.0496) 4.3510
35 A 595.51 (620.3261) 2.7198
36 A 608.70 (634.0629) 0.1814
37 A 609.59 (634.9921) 0.5806
38 A 676.08 (704.2485) 5.4718
39 A 681.53 (709.9306) 15.8653
40 A 684.41 (712.9230) 19.9798
41 A 688.97 (717.6806) 2.4548
42 A 702.38 (731.6500) 6.7491
43 A 733.65 (764.2154) 4.9399
44 A 743.08 (774.0368) 24.4062
45 A 751.07 (782.3656) 43.0455
46 A 758.95 (790.5718) 20.2159
47 A 808.37 (842.0552) 9.7337
48 A 824.92 (859.2930) 0.1998
49 A 825.36 (859.7457) 0.3431
50 A 833.23 (867.9435) 14.8804
51 A 845.64 (880.8700) 22.2277
52 A 884.81 (921.6776) 2.4859
53 A 895.84 (933.1640) 2.1947
54 A 903.50 (941.1407) 3.7557
55 A 907.21 (945.0079) 1.1372
56 A 926.23 (964.8216) 8.5655
57 A 930.88 (969.6706) 2.2308
58 A 934.05 (972.9639) 0.3603
59 A 941.96 (981.2114) 5.1987
60 A 954.64 (994.4171) 0.5001
61 A 957.71 (997.6166) 0.1787
62 A 973.94 (1014.5241) 0.4859
63 A 974.62 (1015.2241) 0.7773
64 A 984.87 (1025.9069) 4.2549
65 A 991.65 (1032.9701) 6.5308
66 A 1010.42 (1052.5219) 11.8507
67 A 1019.63 (1062.1116) 4.5173
68 A 1024.65 (1067.3471) 5.9914
69 A 1042.53 (1085.9703) 5.8749
70 A 1064.29 (1108.6320) 3.9807
71 A 1074.70 (1119.4763) 5.6997
72 A 1078.01 (1122.9259) 1.1225
73 A 1133.03 (1180.2400) 116.8525
74 A 1137.70 (1185.1030) 5.1458
75 A 1139.21 (1186.6820) 133.5755
76 A 1145.91 (1193.6541) 61.1895
77 A 1146.15 (1193.9022) 180.3145
78 A 1147.09 (1194.8826) 0.1264
79 A 1171.55 (1220.3636) 2.2471
80 A 1174.27 (1223.1958) 54.7409
81 A 1174.69 (1223.6324) 48.4314
82 A 1178.47 (1227.5722) 4.7617
83 A 1224.49 (1275.5115) 13.9187
84 A 1234.38 (1285.8122) 104.6653
85 A 1251.24 (1303.3725) 8.7998
86 A 1270.86 (1323.8153) 9.7388
87 A 1275.43 (1328.5781) 10.6256
88 A 1290.78 (1344.5664) 28.6177
89 A 1303.66 (1357.9748) 59.7879
90 A 1317.09 (1371.9654) 1.8443
91 A 1319.89 (1374.8843) 37.9048
92 A 1322.50 (1377.6000) 10.9679
93 A 1338.10 (1393.8526) 12.2130
94 A 1343.44 (1399.4179) 13.6659
95 A 1427.75 (1487.2355) 7.0572
96 A 1430.64 (1490.2493) 10.1254
97 A 1431.96 (1491.6210) 4.5814
98 A 1434.74 (1494.5208) 5.2835
99 A 1451.63 (1512.1149) 0.6957
100 A 1452.11 (1512.6140) 9.7986
101 A 1462.28 (1523.2106) 9.8207
102 A 1463.29 (1524.2642) 2.8075
103 A 1483.50 (1545.3154) 18.8186
104 A 1486.34 (1548.2714) 19.1227
105 A 1552.60 (1617.2923) 2.9090
106 A 1564.76 (1629.9587) 2.6569
107 A 1570.01 (1635.4253) 2.1724
108 A 1593.22 (1659.6043) 22.4965
109 A 1596.12 (1662.6242) 0.4156
110 A 1632.66 (1700.6837) 3.1047
111 A 1751.57 (1824.5559) 132.0806
112 A 1764.82 (1838.3543) 161.4843
113 A 2908.09 (3029.2629) 8.6702
114 A 2954.41 (3077.5151) 27.1593
115 A 2955.16 (3078.2918) 35.3775
116 A 2980.28 (3104.4597) 9.3139
117 A 3028.22 (3154.3945) 15.0647
118 A 3032.30 (3158.6465) 13.1601
119 A 3052.39 (3179.5678) 5.5637
120 A 3053.25 (3180.4653) 15.9091
121 A 3053.66 (3180.9006) 8.5188
122 A 3056.61 (3183.9692) 16.3971
123 A 3059.42 (3186.8951) 16.0523
124 A 3060.32 (3187.8353) 13.8523
125 A 3062.45 (3190.0504) 24.6856
126 A 3070.18 (3198.1056) 18.5826
127 A 3072.44 (3200.4553) 7.8093
128 A 3075.76 (3203.9132) 21.0179
129 A 3077.45 (3205.6731) 22.8981
130 A 3081.08 (3209.4560) 37.3853
131 A 3083.64 (3212.1288) 24.9493
132 A 3085.38 (3213.9345) 14.2700
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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