WebMO Job Summary

610469: C29H20O, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C29H20O
Symmetry C2
Basis 6-31G(d)
RB3LYP Energy -1192.33855918 Hartree
ZPE 0.398934 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1191.916101 Hartree
Enthalpy -1191.915157 Hartree
Free Energy -1191.993956 Hartree
Cv 93.854 cal/mol-K
Entropy 165.846 cal/mol-K
Dipole Moment 3.6801 Debye
Server default (2766353)
CPU time 20568.7 sec

Geometry Sequence Energies

Step Energy  
0 -1192.33856304  
1 -1192.33855676  
2 -1192.33855902  
3 -1192.33855739  
4 -1192.33855914  
5 -1192.33855739  
6 -1192.33855918  
7 -1192.33855737  
8 -1192.33855918  
9 -1192.33855918  
10 -1192.33855918  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.20430 0.00681471446
b 0.13568 0.00452579764
c 0.08673 0.00289300140

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 25.7476 0.0003
2 B 37.4332 0.4998
3 A 44.3306 0.0071
4 B 46.5418 0.3715
5 B 53.4775 0.1203
6 A 58.5314 0.0160
7 A 62.7892 0.1106
8 B 67.8958 0.0003
9 A 76.7060 0.1077
10 B 89.5233 0.8544
11 A 128.5993 0.0272
12 B 145.0049 0.4174
13 B 186.4110 0.6086
14 B 213.5804 0.7104
15 A 223.5373 0.0479
16 A 230.6564 0.0541
17 A 243.4181 0.0003
18 B 263.5525 1.2689
19 A 276.3090 0.0732
20 B 300.5389 4.2331
21 B 348.3040 1.0767
22 A 369.5692 0.0381
23 B 413.6534 0.1204
24 A 415.1875 1.2423
25 B 417.8580 0.0748
26 A 418.3597 0.5702
27 A 439.7333 0.4212
28 B 442.7262 1.3975
29 B 501.6549 5.1805
30 A 509.5116 0.0235
31 A 537.6366 2.4597
32 B 555.1770 32.0200
33 B 583.2365 9.1213
34 A 630.3019 0.4926
35 B 632.0380 0.2209
36 A 633.5369 0.0638
37 B 634.7288 0.1400
38 A 649.7553 18.0431
39 B 653.9293 0.1025
40 A 678.8955 0.1704
41 B 704.7600 14.5112
42 A 706.5055 2.1726
43 A 708.9839 17.6695
44 B 711.0578 37.4465
45 A 716.4035 1.7058
46 B 727.6099 68.3380
47 B 757.9269 6.5056
48 A 767.2911 20.7242
49 A 787.0480 2.4075
50 B 790.4957 0.5146
51 B 805.6281 10.2595
52 B 825.1258 25.2316
53 A 849.3670 1.8492
54 B 856.3958 1.3844
55 A 856.5082 2.7101
56 B 861.7746 0.4243
57 A 862.0989 1.3519
58 B 902.9133 0.9785
59 A 928.5390 0.0013
60 B 931.6211 2.2222
61 A 934.8692 0.5276
62 B 938.4382 7.3980
63 A 968.9357 1.8445
64 B 969.0134 1.2223
65 A 971.5297 0.2871
66 B 972.2834 0.0655
67 A 985.3804 5.1290
68 A 993.6730 0.0065
69 B 993.8988 0.2365
70 A 997.7336 0.0001
71 B 997.9584 0.8860
72 B 1016.8953 0.2412
73 A 1017.1352 4.9593
74 B 1017.3603 0.5817
75 A 1017.5192 0.0826
76 A 1053.6811 17.7876
77 B 1057.7756 0.6825
78 B 1058.5270 5.1660
79 A 1063.1379 0.0381
80 A 1090.1731 9.8656
81 B 1111.2831 14.4204
82 A 1113.1252 0.1141
83 B 1113.7458 4.6445
84 A 1128.1478 23.4932
85 B 1135.7097 26.6626
86 B 1193.4812 0.0012
87 A 1193.5412 0.0375
88 B 1194.0962 0.0114
89 A 1194.2008 0.0011
90 B 1211.8203 0.5197
91 B 1216.0664 0.4072
92 A 1216.6242 3.2830
93 A 1220.4603 3.4282
94 B 1220.6335 2.3675
95 A 1260.0437 0.1077
96 A 1318.6879 60.5555
97 B 1331.2740 0.9439
98 A 1334.4325 2.1907
99 B 1334.5848 5.1497
100 A 1342.4894 31.1041
101 B 1367.7838 2.0401
102 A 1368.1056 2.4837
103 B 1369.6367 5.8374
104 A 1372.6189 0.2389
105 B 1381.1045 34.9021
106 B 1487.2726 9.0307
107 A 1487.9687 0.9064
108 B 1490.9697 7.3017
109 A 1491.1668 2.4636
110 A 1536.4574 0.5790
111 B 1539.1128 20.4255
112 A 1544.4008 2.6087
113 B 1547.0653 9.3707
114 A 1622.3256 0.1031
115 B 1627.6728 0.1274
116 B 1630.2722 3.4466
117 A 1630.7947 2.4640
118 A 1636.5322 1.7643
119 B 1656.9593 0.1973
120 A 1658.3178 0.4944
121 A 1658.8638 0.0334
122 B 1660.1636 2.6546
123 B 1677.8085 0.0235
124 A 1795.3129 202.0941
125 B 3180.6622 1.0157
126 A 3180.6925 0.3488
127 B 3183.6383 0.1664
128 A 3183.7116 0.4279
129 B 3190.9577 17.0104
130 A 3190.9690 15.2502
131 B 3192.9924 12.0415
132 A 3193.0638 1.1143
133 A 3203.6435 46.8438
134 B 3203.6765 16.0818
135 B 3204.0912 71.5886
136 A 3204.2335 14.7431
137 B 3212.1245 37.9330
138 A 3212.1391 4.4932
139 A 3215.6845 13.9925
140 B 3216.0776 1.7060
141 B 3217.9642 17.7636
142 A 3218.0226 3.2305
143 B 3234.8642 3.8074
144 A 3234.9799 4.0566
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

CHINESE FORTUNE COOKIE OF JAN 1 1967 SAY.... ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO.