WebMO Job Summary
530552: C12H24O A 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
12
H
24
O
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-546.957520872 Hartree
ZPE
0.345131 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-546.597168 Hartree
Enthalpy
-546.596224 Hartree
Free Energy
-546.653609 Hartree
C
v
58.901 cal/mol-K
Entropy
120.777 cal/mol-K
Dipole Moment
1.1166 Debye
Server
batch (543605)
CPU time
11453.2 sec
Geometry Sequence Energies
Step
Energy
0
-546.948707011
1
-546.956748789
2
-546.957294824
3
-546.957416078
4
-546.957459873
5
-546.957489461
6
-546.957511335
7
-546.957518513
8
-546.957520460
9
-546.957520837
10
-546.957520871
11
-546.957520872
12
-546.957520872
13
-546.957520872
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.54620
0.05157568040
b
0.41845
0.01395798956
c
0.37966
0.01266409444
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
34.9363
0.1289
2
A
60.1772
0.3392
3
A
78.2442
2.1838
4
A
142.0557
0.2007
5
A
163.8971
0.4519
6
A
179.1101
0.2710
7
A
200.9344
0.7377
8
A
212.3540
0.6342
9
A
238.7028
0.2659
10
A
245.0816
0.7748
11
A
256.5436
0.3254
12
A
267.0774
0.0355
13
A
276.3918
0.5724
14
A
311.1283
0.3788
15
A
325.8148
0.6017
16
A
345.8881
0.0825
17
A
363.2733
1.7935
18
A
386.5638
0.5613
19
A
407.4586
1.6678
20
A
445.0748
0.0901
21
A
459.1802
2.6128
22
A
505.8962
1.7942
23
A
524.2667
0.9136
24
A
570.7805
2.8523
25
A
618.3501
0.3157
26
A
760.3684
0.7222
27
A
792.1890
0.1669
28
A
832.7403
0.7636
29
A
866.4051
2.9712
30
A
899.5410
0.9208
31
A
919.4334
4.8657
32
A
940.8696
0.7056
33
A
942.5635
1.0920
34
A
968.2082
4.4887
35
A
969.4445
0.2708
36
A
1002.3827
4.3058
37
A
1005.8050
14.3713
38
A
1012.1182
3.8108
39
A
1047.7569
0.6594
40
A
1052.9034
0.7615
41
A
1074.7844
2.0741
42
A
1077.7468
1.7072
43
A
1108.8313
3.4282
44
A
1136.8882
25.6249
45
A
1150.8755
64.7491
46
A
1162.0449
107.0809
47
A
1189.5236
1.6169
48
A
1209.6987
26.9473
49
A
1231.8443
15.2150
50
A
1235.6016
15.1781
51
A
1253.9618
2.1941
52
A
1262.5282
2.6418
53
A
1274.1036
11.3831
54
A
1304.0197
0.2850
55
A
1318.3837
1.6166
56
A
1350.9876
1.7347
57
A
1361.3298
0.8719
58
A
1366.5492
2.0044
59
A
1388.3317
0.3800
60
A
1392.8378
3.1191
61
A
1404.5962
5.8947
62
A
1417.4800
3.0890
63
A
1428.8159
7.0571
64
A
1429.5575
5.8492
65
A
1432.5849
13.6637
66
A
1441.5553
16.3363
67
A
1460.6143
5.8261
68
A
1502.9729
2.1593
69
A
1511.3560
0.7911
70
A
1515.2276
0.1503
71
A
1517.2234
1.9670
72
A
1518.5312
2.4506
73
A
1519.4347
2.5303
74
A
1522.9040
0.1681
75
A
1528.1781
1.3735
76
A
1534.8423
9.6870
77
A
1539.1038
11.4011
78
A
1539.5911
2.0029
79
A
1541.4807
6.2654
80
A
1543.4613
0.4348
81
A
1551.8553
14.0936
82
A
2945.3217
36.3198
83
A
2991.2274
71.4649
84
A
3000.0252
7.8985
85
A
3023.6269
6.8692
86
A
3029.1594
25.9349
87
A
3037.4513
8.3779
88
A
3037.7652
6.5888
89
A
3038.9305
51.4567
90
A
3041.6841
72.6661
91
A
3048.2142
52.3630
92
A
3049.8695
34.6609
93
A
3054.6699
16.6675
94
A
3083.3709
45.4305
95
A
3086.7185
30.4414
96
A
3092.8279
44.1926
97
A
3097.6182
0.4978
98
A
3102.8743
42.3346
99
A
3107.4176
84.7537
100
A
3113.1427
34.8055
101
A
3116.7119
0.2097
102
A
3120.3197
59.0498
103
A
3121.3711
54.9379
104
A
3127.3650
39.0562
105
A
3143.0595
21.2362
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
FORGIVE MY NONSENSE AS I ALSO FORGIVE THOSE WHO THINK THEY TALK SENSE -- ROBERT FROST