WebMO Job Summary
610469: C29H20O, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
29
H
20
O
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
C
v
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
None
Loop
Cycle
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.