WebMO Job Summary
417762: C10H16 (S)-limonene, 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
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-390.676061275 Hartree
ZPE
0.236168 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-390.429158 Hartree
Enthalpy
-390.428213 Hartree
Free Energy
-390.476133 Hartree
C
v
41.157 cal/mol-K
Entropy
100.856 cal/mol-K
Dipole Moment
0.6298 Debye
Server
batch (428928)
CPU time
4238.4 sec
Geometry Sequence Energies
Step
Energy
0
-390.671914354
1
-390.675882830
2
-390.676014231
3
-390.676047673
4
-390.676055101
5
-390.676058964
6
-390.676059840
7
-390.676060803
8
-390.676061234
9
-390.676061275
10
-390.676061275
11
-390.676061275
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.03759
0.10132309599
b
0.73328
0.02445958797
c
0.64132
0.02139213255
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
35.0585
0.0371
2
A
81.0841
0.0651
3
A
161.8506
0.2014
4
A
180.6072
0.1322
5
A
187.1070
0.6052
6
A
199.2781
0.1077
7
A
271.2625
1.0771
8
A
308.8640
0.2780
9
A
322.3358
0.4645
10
A
340.1640
0.8196
11
A
436.7681
1.7917
12
A
457.1468
0.0958
13
A
499.4361
1.0324
14
A
507.4321
3.2269
15
A
559.1251
1.6947
16
A
645.5934
0.3579
17
A
720.2551
0.0931
18
A
771.3324
0.5092
19
A
816.7502
3.4403
20
A
826.8541
4.9434
21
A
904.6396
0.6033
22
A
920.9963
35.9731
23
A
936.5403
0.3784
24
A
941.0674
3.9648
25
A
975.2778
0.5417
26
A
1009.7366
2.0027
27
A
1025.0631
2.1081
28
A
1043.4471
1.4431
29
A
1062.3157
1.1112
30
A
1075.8676
2.8636
31
A
1084.8191
0.2284
32
A
1109.0527
0.6267
33
A
1134.9848
6.1159
34
A
1180.2673
2.8867
35
A
1188.6567
3.5202
36
A
1245.2871
4.6417
37
A
1263.9422
6.4195
38
A
1296.7098
1.6825
39
A
1337.5397
1.3402
40
A
1345.6344
0.6568
41
A
1360.7362
2.4270
42
A
1383.9087
1.4018
43
A
1411.9650
0.2236
44
A
1425.5683
1.5000
45
A
1440.6728
4.3197
46
A
1443.4943
0.3286
47
A
1474.5043
1.3662
48
A
1504.2060
1.0722
49
A
1508.9299
7.3587
50
A
1510.2285
2.8243
51
A
1511.0360
4.2463
52
A
1523.0338
5.7690
53
A
1524.6852
4.1061
54
A
1528.1501
8.4119
55
A
1731.6804
17.8736
56
A
1753.3562
0.8856
57
A
2989.0957
9.6752
58
A
2998.0892
34.2104
59
A
3015.6951
31.8803
60
A
3022.8345
40.6504
61
A
3030.8344
32.8696
62
A
3031.7350
28.9279
63
A
3047.5704
34.0905
64
A
3055.9760
38.8754
65
A
3065.7635
31.0950
66
A
3077.4332
32.0427
67
A
3087.1136
46.8979
68
A
3118.1747
21.6217
69
A
3125.1424
27.0263
70
A
3147.1294
40.4439
71
A
3165.4178
12.6725
72
A
3241.3871
21.5554
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, BUT TO BREAK UP BOTH, AND MAKE NEW ONES. -- A. LINCOLN (1848)