WebMO Job Summary
133849: C22H20O4 cis isomer terphenyl synthesis, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method
B3LYP
Stoichiometry
C
22
H
20
O
4
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
C
v
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
None
Loop
Cycle
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
Show all
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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