WebMO Job Summary
530571: C12H24O A 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
12
H
24
O
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-546.952191093 Hartree
ZPE
0.345520 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-546.591675 Hartree
Enthalpy
-546.590731 Hartree
Free Energy
-546.647460 Hartree
C
v
58.605 cal/mol-K
Entropy
119.397 cal/mol-K
Dipole Moment
1.0274 Debye
Server
batch (543624)
CPU time
12107.4 sec
Geometry Sequence Energies
Step
Energy
0
-546.945486067
1
-546.951676377
2
-546.951935445
3
-546.951831962
4
-546.952142730
5
-546.952167304
6
-546.952181890
7
-546.952186498
8
-546.952190046
9
-546.952190923
10
-546.952191074
11
-546.952191093
12
-546.952191093
13
-546.952191093
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.35724
0.04527265326
b
0.49793
0.01660915699
c
0.42928
0.01431923948
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
39.4668
0.0729
2
A
60.2466
0.8687
3
A
83.2296
1.1252
4
A
120.5373
0.5307
5
A
159.6492
0.0634
6
A
196.6892
1.2047
7
A
221.9237
0.0988
8
A
229.5373
0.0059
9
A
236.4653
3.0460
10
A
256.8250
1.5139
11
A
272.6706
0.5622
12
A
281.4378
0.3434
13
A
297.5125
1.1195
14
A
313.1658
0.2986
15
A
343.1307
0.3109
16
A
366.2586
0.1261
17
A
383.3161
1.3418
18
A
394.8949
1.2605
19
A
401.1016
0.3949
20
A
435.0206
1.4122
21
A
453.4028
0.5387
22
A
499.9713
0.1461
23
A
552.6779
0.8441
24
A
627.0883
1.1376
25
A
650.1423
0.6634
26
A
725.4019
1.7808
27
A
791.6707
0.0777
28
A
836.1610
2.2014
29
A
862.5457
1.0842
30
A
872.4397
5.8381
31
A
902.3753
4.3358
32
A
929.6929
6.5401
33
A
940.5119
5.4463
34
A
944.6461
0.3059
35
A
968.6357
0.0968
36
A
987.4962
8.0192
37
A
993.6864
6.0710
38
A
1025.1029
2.1207
39
A
1040.2797
1.5163
40
A
1052.3525
0.6678
41
A
1065.8956
1.3624
42
A
1107.9093
10.4341
43
A
1120.4397
4.6287
44
A
1135.1445
82.7462
45
A
1144.3355
53.7781
46
A
1149.9350
36.1319
47
A
1190.4834
4.4837
48
A
1197.5642
1.6367
49
A
1213.2923
4.5477
50
A
1233.4511
9.9088
51
A
1246.9547
6.9739
52
A
1253.3219
32.3826
53
A
1266.9526
1.0794
54
A
1321.7384
1.2424
55
A
1324.9876
1.9878
56
A
1360.8210
0.7286
57
A
1364.9544
0.8883
58
A
1382.2305
3.6349
59
A
1384.3371
2.6117
60
A
1400.8645
14.7593
61
A
1405.4966
19.8718
62
A
1420.5410
2.3217
63
A
1427.3793
3.8439
64
A
1427.9026
4.8291
65
A
1429.5585
4.1666
66
A
1437.6484
6.6328
67
A
1461.3048
9.2752
68
A
1501.6219
0.6575
69
A
1506.9269
3.3576
70
A
1510.5889
2.5248
71
A
1515.6750
1.8367
72
A
1518.5110
0.8698
73
A
1519.0768
0.5484
74
A
1524.8744
3.0210
75
A
1526.4425
5.0740
76
A
1528.7939
3.2292
77
A
1535.6942
6.0380
78
A
1540.2057
8.1855
79
A
1543.3569
9.4891
80
A
1544.7568
8.8894
81
A
1552.8114
8.7137
82
A
2966.7548
47.9013
83
A
2993.0820
81.5112
84
A
3000.3074
23.8284
85
A
3036.9090
13.0969
86
A
3037.8659
42.6239
87
A
3040.0614
30.8058
88
A
3041.4839
26.3191
89
A
3046.5872
39.6133
90
A
3048.3668
47.3794
91
A
3049.7321
4.5949
92
A
3056.1382
25.5065
93
A
3057.5141
35.5222
94
A
3080.6249
28.5656
95
A
3083.5404
69.4601
96
A
3097.6135
7.1733
97
A
3101.5715
33.8070
98
A
3102.2048
31.9750
99
A
3102.5564
44.3287
100
A
3107.1987
73.3430
101
A
3115.3632
33.1621
102
A
3117.9740
39.2831
103
A
3127.3280
33.8827
104
A
3128.2906
42.4289
105
A
3132.5378
28.7996
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
A great many people think they are thinking when they are merely rearranging their prejudices. -- William James