WebMO Job Summary
262143: C10H16O camphor, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
10
H
16
O
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-466.061435727 Hartree
ZPE
0.239877 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-465.810823 Hartree
Enthalpy
-465.809879 Hartree
Free Energy
-465.856281 Hartree
C
v
43.825 cal/mol-K
Entropy
97.662 cal/mol-K
Dipole Moment
3.2700 Debye
Server
class (263088)
CPU time
20223.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-465.970599217
1
-466.020969801
2
-466.028462630
3
-466.053044323
4
-466.059296766
5
-466.061095131
6
-466.061353454
7
-466.061420926
8
-466.061432283
9
-466.061434667
10
-466.061435727
11
-466.061435727
12
-466.061435727
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.44359
0.04815297922
b
1.17512
0.03919778395
c
1.09145
0.03640685317
Partial Charges
Atom
Symbol
Charge
1
C
-0.329599
2
C
-0.343920
3
C
0.583960
4
C
0.200198
5
C
-0.348504
6
C
-0.020695
7
C
0.076610
8
C
-0.416898
9
H
0.137536
10
H
0.133657
11
H
0.128399
12
C
-0.450475
13
H
0.127493
14
H
0.132026
15
H
0.125430
16
H
0.074817
17
H
0.140917
18
H
0.131397
19
O
-0.455120
20
C
-0.466486
21
H
0.133978
22
H
0.153071
23
H
0.124862
24
H
0.110503
25
H
0.106314
26
H
0.108548
27
H
0.101979
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
109.4918
4.0481
2
A
168.3450
0.0966
3
A
182.1580
0.0842
4
A
213.0970
0.2518
5
A
223.5841
0.2955
6
A
238.0847
0.7330
7
A
260.4733
0.6200
8
A
287.1730
0.3963
9
A
298.6308
1.8005
10
A
382.3164
0.7000
11
A
392.3026
0.2369
12
A
414.7493
1.2336
13
A
473.1994
0.6043
14
A
522.5239
4.2112
15
A
557.2445
2.4407
16
A
571.3671
0.8842
17
A
616.1271
0.9642
18
A
644.4457
2.3710
19
A
707.4741
0.4293
20
A
748.5471
7.7179
21
A
832.3301
0.3408
22
A
856.0807
1.7404
23
A
866.8367
0.5384
24
A
920.1973
1.1929
25
A
938.5705
3.5599
26
A
942.1803
0.3355
27
A
953.6659
2.1123
28
A
959.5799
2.0930
29
A
996.7505
0.0566
30
A
1028.7363
2.1654
31
A
1035.9210
24.6443
32
A
1053.4618
17.0735
33
A
1100.2146
1.4253
34
A
1117.6931
4.3254
35
A
1143.3872
1.2380
36
A
1166.0261
0.4597
37
A
1186.3684
3.7347
38
A
1212.4945
1.0405
39
A
1223.2766
4.0638
40
A
1242.6314
2.3302
41
A
1263.2507
0.1625
42
A
1271.5513
2.7565
43
A
1296.7758
7.5234
44
A
1324.4748
2.1955
45
A
1333.2338
0.8821
46
A
1342.6284
4.3690
47
A
1408.2850
6.5075
48
A
1414.9467
6.7381
49
A
1429.7839
10.5882
50
A
1462.2276
12.6305
51
A
1485.4752
3.8956
52
A
1489.2709
6.3731
53
A
1493.4341
6.5087
54
A
1498.7650
4.1403
55
A
1503.8037
3.7201
56
A
1513.2767
0.4624
57
A
1518.2926
6.1532
58
A
1527.0810
6.5358
59
A
1800.3087
266.6940
60
A
3024.3480
13.1672
61
A
3028.4241
22.4437
62
A
3031.3646
40.2713
63
A
3046.7631
26.0899
64
A
3053.6849
15.5691
65
A
3055.0148
29.1802
66
A
3073.2558
12.0478
67
A
3073.6139
1.8120
68
A
3076.5032
25.4936
69
A
3080.8996
53.2414
70
A
3088.1319
1.1560
71
A
3090.1559
15.8179
72
A
3093.4878
12.9368
73
A
3094.5528
69.4476
74
A
3103.0205
21.3826
75
A
3115.9134
26.8866
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
MISERY NO LONGER LOVES COMPANY. NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW