WebMO Job Summary
530565: C10H20 B Isomer 2, 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
-393.134438107 Hartree
ZPE
0.284043 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-392.839040 Hartree
Enthalpy
-392.838095 Hartree
Free Energy
-392.886596 Hartree
C
v
44.294 cal/mol-K
Entropy
102.079 cal/mol-K
Dipole Moment
0.1437 Debye
Server
batch (543618)
CPU time
5045.1 sec
Geometry Sequence Energies
Step
Energy
0
-393.130636312
1
-393.134365612
2
-393.134427870
3
-393.134436278
4
-393.134437781
5
-393.134438107
6
-393.134438107
7
-393.134438107
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.45654
0.04858494472
b
1.05284
0.03511896220
c
0.69783
0.02327710326
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
62.7036
0.0109
2
A
111.6726
0.0071
3
A
141.2362
0.0127
4
A
155.0087
0.0028
5
A
230.4266
0.0127
6
A
239.2334
0.0045
7
A
244.2288
0.0130
8
A
255.4911
0.0331
9
A
272.6648
0.0343
10
A
327.4560
0.1116
11
A
358.6275
0.1079
12
A
374.6613
0.1023
13
A
432.6033
0.0594
14
A
444.6511
0.0079
15
A
464.0041
0.0808
16
A
498.6276
0.0871
17
A
651.1741
2.2629
18
A
766.9986
0.5385
19
A
801.1148
2.3368
20
A
835.8140
0.4669
21
A
863.3368
0.9709
22
A
883.9187
1.2283
23
A
885.5189
0.6061
24
A
922.9792
0.7569
25
A
962.7822
0.9402
26
A
969.4543
0.5947
27
A
996.7248
0.9187
28
A
1025.4209
0.2120
29
A
1041.4770
1.3087
30
A
1057.7348
1.0858
31
A
1068.2269
0.9933
32
A
1072.5716
0.1736
33
A
1097.5607
0.9174
34
A
1135.6403
0.8371
35
A
1137.8869
0.8390
36
A
1187.8718
1.6826
37
A
1200.6761
0.7991
38
A
1208.6276
1.0493
39
A
1283.2584
1.3447
40
A
1294.3224
1.3075
41
A
1312.5979
2.3874
42
A
1318.3226
0.8380
43
A
1325.1934
2.5008
44
A
1349.5297
4.3424
45
A
1353.7473
1.0117
46
A
1383.4815
2.8887
47
A
1392.7524
1.0496
48
A
1400.5413
3.8140
49
A
1407.9774
0.3968
50
A
1420.2898
0.4854
51
A
1423.0398
0.9680
52
A
1438.6513
1.7472
53
A
1439.1321
2.3723
54
A
1441.8465
2.0150
55
A
1509.0790
0.2812
56
A
1510.7749
1.4360
57
A
1519.9220
0.2640
58
A
1524.7491
0.5318
59
A
1527.6098
2.7743
60
A
1528.2561
13.1081
61
A
1529.7526
3.2999
62
A
1531.0485
4.1609
63
A
1534.2586
9.5019
64
A
1540.3329
1.4324
65
A
2996.3446
8.3683
66
A
2997.8146
5.0392
67
A
3003.2723
3.4901
68
A
3010.8845
45.3485
69
A
3014.0382
17.0759
70
A
3023.3138
67.1188
71
A
3030.3960
21.0398
72
A
3034.2624
52.6793
73
A
3035.9227
49.3719
74
A
3043.1729
20.1789
75
A
3048.4204
33.6817
76
A
3054.6898
55.5632
77
A
3066.0672
41.7231
78
A
3067.8093
37.6373
79
A
3098.2902
12.7858
80
A
3099.2296
80.2058
81
A
3103.6286
18.5505
82
A
3104.0938
57.7290
83
A
3107.0893
58.5919
84
A
3114.4770
50.8345
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922.