WebMO Job Summary
672872: C10H16 UW-Bootcamp limonene, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
C
10
H
16
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-390.792259939 Hartree
ZPE
0.233952 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-390.547560 Hartree
Enthalpy
-390.546616 Hartree
Free Energy
-390.594337 Hartree
C
v
41.445 cal/mol-K
Entropy
100.436 cal/mol-K
Dipole Moment
0.4928 Debye
Server
batch (686209)
CPU time
26522.8 sec
Geometry Sequence Energies
Step
Energy
0
-390.787103231
1
-390.792039372
2
-390.792190699
3
-390.792236651
4
-390.792247059
5
-390.792255982
6
-390.792259023
7
-390.792259886
8
-390.792259939
9
-390.792259939
10
-390.792259939
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.06802
0.10233813153
b
0.73672
0.02457433402
c
0.64344
0.02146284814
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
46.8196
0.1028
2
A
76.0797
0.0332
3
A
172.7610
0.0882
4
A
177.0892
0.1966
5
A
183.4519
0.6141
6
A
201.0507
0.1158
7
A
261.9202
1.6051
8
A
303.7859
0.4057
9
A
324.2374
1.5013
10
A
351.1327
0.8029
11
A
439.4867
3.4535
12
A
448.4576
0.4632
13
A
492.6081
1.4609
14
A
530.9012
1.7821
15
A
551.9946
3.8425
16
A
645.3982
0.5444
17
A
714.7232
0.0543
18
A
768.8017
0.6696
19
A
816.4131
11.1475
20
A
819.7896
2.0651
21
A
893.9754
0.3777
22
A
920.7201
26.5276
23
A
926.0667
10.5671
24
A
933.8026
8.1590
25
A
971.3668
1.4281
26
A
994.3391
1.9231
27
A
1017.2898
0.4927
28
A
1038.3770
1.4827
29
A
1044.1484
1.2462
30
A
1059.7293
1.5687
31
A
1078.5496
3.3220
32
A
1106.5294
0.8711
33
A
1123.6797
1.3831
34
A
1171.6403
5.2667
35
A
1177.0475
3.0798
36
A
1226.8382
4.8693
37
A
1268.4148
5.4188
38
A
1278.1136
0.9162
39
A
1320.5458
0.3888
40
A
1338.6057
0.9992
41
A
1343.7573
0.2697
42
A
1360.5232
3.3797
43
A
1394.6398
0.1667
44
A
1406.2983
0.3718
45
A
1412.7794
6.8410
46
A
1415.3985
2.8740
47
A
1450.0816
0.3282
48
A
1477.9776
5.7530
49
A
1480.9324
9.6328
50
A
1481.5397
3.4977
51
A
1484.3179
2.4511
52
A
1492.9921
9.4472
53
A
1497.4053
16.9057
54
A
1503.0247
0.5945
55
A
1698.0418
28.6831
56
A
1726.2944
1.1842
57
A
2965.1642
8.4853
58
A
2981.7323
28.5092
59
A
2988.9798
31.1379
60
A
3003.8397
36.7480
61
A
3010.4978
37.5407
62
A
3013.7856
19.0709
63
A
3025.2350
40.5890
64
A
3036.1662
40.4284
65
A
3041.6653
23.5412
66
A
3057.5526
18.1641
67
A
3061.6437
36.5443
68
A
3092.2458
21.2652
69
A
3098.9291
26.8942
70
A
3122.5750
36.2965
71
A
3136.0791
11.0503
72
A
3214.2912
15.4855
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857.