WebMO Job Summary
556638: C9H14O (1S,4S)-3,3-dimethylbicyclo[2.2.1]heptan-2-one, Optimize + Vib Freq - Gaussian
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Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
9
H
14
O
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-426.608269587 Hartree
ZPE
0.214853 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-426.384248 Hartree
Enthalpy
-426.383304 Hartree
Free Energy
-426.426802 Hartree
C
v
37.085 cal/mol-K
Entropy
91.551 cal/mol-K
Dipole Moment
2.8885 Debye
Server
batch (569701)
CPU time
4705.3 sec
Geometry Sequence Energies
Step
Energy
0
-426.602248292
1
-426.607766595
2
-426.608184972
3
-426.608095545
4
-426.608195942
5
-426.608267634
6
-426.608269268
7
-426.608269587
8
-426.608269587
9
-426.608269587
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.86991
0.06237348373
b
1.39613
0.04656988402
c
1.23207
0.04109743148
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
95.3949
2.6910
2
A
184.8519
0.8574
3
A
196.0747
1.0501
4
A
221.1607
0.7789
5
A
231.8328
0.5798
6
A
285.1772
3.1797
7
A
314.9037
0.3756
8
A
369.5162
0.4870
9
A
425.6310
0.4796
10
A
448.0466
0.7717
11
A
481.7947
3.7407
12
A
538.2865
1.3173
13
A
643.8741
0.2987
14
A
712.6081
0.2103
15
A
754.4342
11.0683
16
A
785.6494
0.3572
17
A
833.7236
3.0294
18
A
842.0193
0.4550
19
A
886.8285
1.4774
20
A
892.7983
1.3987
21
A
922.9052
6.8299
22
A
950.7850
3.3751
23
A
967.5091
9.5344
24
A
970.4440
2.4106
25
A
977.7997
0.2648
26
A
1024.4807
1.9544
27
A
1034.0480
5.1272
28
A
1058.3591
9.1031
29
A
1082.1974
21.4347
30
A
1135.5344
6.6087
31
A
1161.9919
0.9874
32
A
1180.9364
11.7494
33
A
1197.2449
0.4365
34
A
1222.3924
0.2533
35
A
1244.6692
3.7534
36
A
1259.5039
4.1211
37
A
1272.1989
0.8515
38
A
1301.0890
0.0457
39
A
1317.2276
1.0035
40
A
1337.3391
3.9602
41
A
1350.6370
1.9385
42
A
1361.3811
3.1623
43
A
1421.9680
3.1337
44
A
1445.0395
7.5462
45
A
1510.8609
1.0264
46
A
1516.1385
1.6005
47
A
1525.5991
2.6213
48
A
1529.8507
1.7721
49
A
1536.7071
8.0589
50
A
1543.0872
7.5226
51
A
1558.8983
5.4969
52
A
1839.5110
192.0061
53
A
3048.7863
17.4505
54
A
3053.0759
26.7708
55
A
3065.2827
19.5072
56
A
3071.5236
30.0875
57
A
3074.5229
34.3302
58
A
3096.8918
44.1051
59
A
3105.9330
13.4665
60
A
3114.5590
8.2821
61
A
3118.8106
29.8457
62
A
3121.8777
20.2298
63
A
3126.5752
44.0214
64
A
3133.8870
42.4554
65
A
3135.5199
12.4301
66
A
3139.5166
26.7848
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA