WebMO Job Summary
556353: C10H16O camphor, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
10
H
16
O
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-465.923552283 Hartree
ZPE
0.242236 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-465.670620 Hartree
Enthalpy
-465.669676 Hartree
Free Energy
-465.716056 Hartree
C
v
43.458 cal/mol-K
Entropy
97.615 cal/mol-K
Dipole Moment
2.9565 Debye
Server
batch (569416)
CPU time
6849.3 sec
Geometry Sequence Energies
Step
Energy
0
-465.917576322
1
-465.923266195
2
-465.923498336
3
-465.923502470
4
-465.923541476
5
-465.923547465
6
-465.923551389
7
-465.923551954
8
-465.923552283
9
-465.923552283
10
-465.923552283
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.43760
0.04795317433
b
1.17002
0.03902766627
c
1.08609
0.03622806282
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
106.2599
3.6092
2
A
169.2213
0.0688
3
A
179.4112
0.1425
4
A
210.1681
0.1910
5
A
225.1789
0.2834
6
A
237.6828
0.9047
7
A
261.1324
0.7103
8
A
290.3998
0.3907
9
A
298.8571
1.8948
10
A
383.1232
0.7696
11
A
394.5598
0.1487
12
A
415.8078
1.2238
13
A
474.0667
0.5368
14
A
522.2708
4.5542
15
A
555.9871
2.0061
16
A
571.7366
0.8790
17
A
617.1721
0.9352
18
A
646.9664
1.7649
19
A
712.1192
0.4378
20
A
757.1768
6.5397
21
A
839.7960
0.4716
22
A
862.2585
1.4245
23
A
874.9886
0.5481
24
A
927.4905
1.2314
25
A
948.9853
3.0554
26
A
951.0094
0.4944
27
A
964.3693
1.2884
28
A
969.3727
2.7835
29
A
1008.6164
0.0543
30
A
1039.8030
1.6118
31
A
1044.8158
25.7929
32
A
1063.0621
20.4785
33
A
1107.2930
1.5449
34
A
1127.9107
4.9410
35
A
1155.2847
1.1335
36
A
1180.8327
0.6222
37
A
1196.4026
3.9660
38
A
1225.1873
1.0817
39
A
1234.4811
5.1217
40
A
1256.5540
3.1362
41
A
1278.3940
0.0328
42
A
1284.0243
3.4347
43
A
1311.6695
6.6768
44
A
1338.7300
2.2624
45
A
1346.2863
1.0354
46
A
1360.0123
4.7519
47
A
1434.1814
4.2928
48
A
1439.0113
4.4654
49
A
1455.4108
6.8583
50
A
1490.6478
8.9506
51
A
1512.7351
2.6005
52
A
1517.3972
6.3803
53
A
1521.4453
4.3372
54
A
1525.9053
2.7945
55
A
1531.1186
1.9269
56
A
1540.3438
0.3786
57
A
1546.1520
4.9069
58
A
1554.8105
4.0817
59
A
1841.5864
209.3472
60
A
3045.7799
12.3214
61
A
3050.0775
19.3716
62
A
3053.1515
36.8894
63
A
3064.5210
27.8725
64
A
3070.2807
13.1866
65
A
3073.4733
28.6926
66
A
3094.2147
24.2656
67
A
3097.3384
13.7954
68
A
3101.0339
4.3301
69
A
3107.7455
7.3450
70
A
3108.5273
50.8492
71
A
3115.0602
46.0738
72
A
3117.7561
32.2821
73
A
3123.2420
16.8010
74
A
3127.8812
29.3492
75
A
3141.5978
29.3979
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL