WebMO Job Summary
556642: C10H16O cis-1-decalone, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
10
H
16
O
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-465.939984761 Hartree
ZPE
0.246278 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-465.684082 Hartree
Enthalpy
-465.683138 Hartree
Free Energy
-465.728297 Hartree
C
v
39.317 cal/mol-K
Entropy
95.046 cal/mol-K
Dipole Moment
3.1032 Debye
Server
batch (569705)
CPU time
6868.2 sec
Geometry Sequence Energies
Step
Energy
0
-465.901856521
1
-465.929903598
2
-465.938381361
3
-465.939365615
4
-465.938146512
5
-465.939962072
6
-465.939981163
7
-465.939984040
8
-465.939984589
9
-465.939984761
10
-465.939984761
11
-465.939984761
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.71489
0.05720257312
b
0.93849
0.03130465677
c
0.72894
0.02431482116
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
73.5684
3.2623
2
A
131.4467
0.5603
3
A
160.9258
0.2746
4
A
200.6325
0.5250
5
A
274.6046
0.0781
6
A
294.5068
0.8312
7
A
329.3566
0.5213
8
A
367.7939
0.6949
9
A
407.0664
2.5298
10
A
432.6722
1.1294
11
A
490.9089
0.4343
12
A
517.7172
7.0282
13
A
552.4901
2.2086
14
A
618.9433
3.5408
15
A
671.6628
1.2061
16
A
747.2701
2.8063
17
A
810.3521
0.1526
18
A
817.3561
1.7480
19
A
852.9902
0.7718
20
A
864.7148
3.1376
21
A
882.3689
1.6473
22
A
898.3724
1.1119
23
A
933.1139
1.8577
24
A
970.3406
3.4273
25
A
985.6031
5.6098
26
A
1008.1465
4.7969
27
A
1029.4669
1.5804
28
A
1054.9118
1.8317
29
A
1057.4438
1.5389
30
A
1087.4828
0.5417
31
A
1104.5899
0.7058
32
A
1137.7360
1.3436
33
A
1152.1969
5.5187
34
A
1162.0662
15.1552
35
A
1205.8470
4.4942
36
A
1237.6309
14.8336
37
A
1255.1899
27.2114
38
A
1278.9295
1.3525
39
A
1284.3612
9.8505
40
A
1301.2740
0.4485
41
A
1328.7455
3.6228
42
A
1343.1378
0.5591
43
A
1355.9019
1.2258
44
A
1361.3485
6.7936
45
A
1369.9444
3.3000
46
A
1381.4425
1.3055
47
A
1392.3235
8.6947
48
A
1397.2505
1.1423
49
A
1400.1976
0.8942
50
A
1410.7644
3.7813
51
A
1425.7513
3.9199
52
A
1494.8902
8.5147
53
A
1511.3621
1.5827
54
A
1515.4472
3.3179
55
A
1519.5250
4.6923
56
A
1524.7371
3.5892
57
A
1530.5545
4.7620
58
A
1536.7030
3.4020
59
A
1807.2836
188.8340
60
A
3002.8554
15.5672
61
A
3022.7558
1.2011
62
A
3025.9008
29.7521
63
A
3027.1871
24.6697
64
A
3031.5794
10.4907
65
A
3035.3889
37.9508
66
A
3036.2992
27.7660
67
A
3042.1316
12.0003
68
A
3053.0978
21.6219
69
A
3064.3554
35.2105
70
A
3072.1372
79.5494
71
A
3073.8213
51.9082
72
A
3077.7049
32.4254
73
A
3082.5275
24.8961
74
A
3088.0219
96.9749
75
A
3116.5226
22.7013
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS.