WebMO Job Summary
530556: C10H20 B Isomer 1, 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
20
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-393.128406435 Hartree
ZPE
0.284322 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-392.832743 Hartree
Enthalpy
-392.831799 Hartree
Free Energy
-392.880148 Hartree
C
v
44.231 cal/mol-K
Entropy
101.760 cal/mol-K
Dipole Moment
0.0983 Debye
Server
batch (543609)
CPU time
5423.6 sec
Geometry Sequence Energies
Step
Energy
0
-393.124503245
1
-393.128336263
2
-393.128366397
3
-393.128387036
4
-393.128406112
5
-393.128406320
6
-393.128406435
7
-393.128406435
8
-393.128406435
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.77216
0.05911289469
b
0.93106
0.03105681865
c
0.75797
0.02528315772
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
74.6438
0.0102
2
A
111.1256
0.0082
3
A
136.1391
0.0021
4
A
166.2477
0.0440
5
A
186.3863
0.2360
6
A
209.2288
0.0408
7
A
244.1116
0.0136
8
A
267.8496
0.1093
9
A
317.6660
0.1800
10
A
330.2211
0.1081
11
A
347.8143
0.0205
12
A
372.3445
0.2702
13
A
412.9917
0.0536
14
A
450.0412
0.0488
15
A
482.8770
0.0450
16
A
546.7544
0.9427
17
A
687.5930
0.4066
18
A
746.7689
0.1841
19
A
776.2017
2.2607
20
A
816.9229
0.6328
21
A
865.0245
1.6054
22
A
870.9949
3.3550
23
A
901.4071
1.0577
24
A
922.1396
2.1960
25
A
950.2973
0.6749
26
A
974.7787
0.6631
27
A
1001.3626
0.5215
28
A
1008.9495
0.4030
29
A
1039.1418
0.2408
30
A
1052.3358
0.3389
31
A
1066.8053
0.2068
32
A
1071.1538
0.7678
33
A
1119.2595
1.0902
34
A
1128.1644
0.9320
35
A
1143.3411
0.5689
36
A
1167.0866
3.9373
37
A
1199.3350
0.7521
38
A
1203.6719
0.5733
39
A
1286.1255
0.6117
40
A
1287.8645
1.8101
41
A
1314.1432
2.5853
42
A
1319.1862
0.6610
43
A
1339.9136
1.1618
44
A
1360.2835
4.3186
45
A
1369.6980
4.2023
46
A
1387.5418
4.0050
47
A
1394.4220
0.8427
48
A
1401.9327
2.0686
49
A
1408.5070
2.9991
50
A
1416.6689
1.3610
51
A
1422.8860
0.3785
52
A
1441.4295
5.6944
53
A
1442.3396
2.4110
54
A
1444.8465
11.5469
55
A
1507.0450
0.4988
56
A
1510.0847
2.3288
57
A
1517.2352
0.0833
58
A
1523.4163
2.5767
59
A
1524.1775
7.5974
60
A
1526.5219
0.8554
61
A
1530.7492
5.4203
62
A
1537.3111
2.9866
63
A
1539.3846
7.8100
64
A
1545.3095
4.2260
65
A
2999.6192
8.0817
66
A
3001.9162
2.1133
67
A
3005.9002
0.4714
68
A
3012.1676
7.5258
69
A
3016.0811
55.5997
70
A
3021.1701
56.6614
71
A
3030.4193
119.4231
72
A
3043.3660
22.7279
73
A
3044.3963
12.9259
74
A
3046.6582
8.4567
75
A
3047.8938
9.4910
76
A
3054.5543
40.3863
77
A
3056.6656
83.9099
78
A
3068.7144
60.0436
79
A
3101.2993
32.5803
80
A
3103.2803
53.3512
81
A
3106.2423
44.3926
82
A
3116.6880
45.7574
83
A
3121.2423
46.1482
84
A
3136.3184
39.2736
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9