WebMO Job Summary
262138: C10H18O isoborneol, Optimize + Vib Freq - Gaussian
Raw Output
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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
18
O
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-467.26008913 Hartree
ZPE
0.263534 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-466.985351 Hartree
Enthalpy
-466.984406 Hartree
Free Energy
-467.031464 Hartree
C
v
46.250 cal/mol-K
Entropy
99.040 cal/mol-K
Dipole Moment
1.4584 Debye
Server
class (263083)
CPU time
20902 sec
Geometry Sequence Energies
Step
Energy (au)
0
-467.250870041
1
-467.259702430
2
-467.260007844
3
-467.260043929
4
-467.260063571
5
-467.260071861
6
-467.260079042
7
-467.260084251
8
-467.260087280
9
-467.260088903
10
-467.260089130
11
-467.260089130
12
-467.260089130
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.39599
0.04656521413
b
1.15779
0.03861971738
c
1.08485
0.03618670087
Partial Charges
Atom
Symbol
Charge
1
C
-0.289528
2
C
-0.488244
3
C
0.645058
4
C
-0.084589
5
C
-0.373444
6
C
-0.065744
7
C
0.190429
8
C
-0.501274
9
H
0.151283
10
H
0.123622
11
H
0.116710
12
C
-0.407253
13
H
0.123310
14
H
0.127936
15
H
0.120767
16
H
0.068204
17
H
0.115510
18
H
0.099603
19
O
-0.459640
20
H
0.270473
21
H
0.063106
22
C
-0.331722
23
H
0.153414
24
H
0.121495
25
H
0.121787
26
H
0.090604
27
H
0.103415
28
H
0.101539
29
H
0.093174
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
124.5184
1.5094
2
A
184.6136
2.3944
3
A
209.9364
13.3470
4
A
213.8296
81.0032
5
A
218.6841
0.8321
6
A
230.0368
0.1407
7
A
246.9219
2.2512
8
A
263.0839
0.9401
9
A
281.9811
4.3785
10
A
332.0633
2.1355
11
A
385.4148
0.5899
12
A
396.1869
0.7439
13
A
418.7072
4.3589
14
A
432.2203
0.1119
15
A
487.8137
0.9776
16
A
530.0215
2.0940
17
A
580.4670
0.2797
18
A
626.8700
0.1921
19
A
649.2928
4.7512
20
A
721.3910
0.7254
21
A
789.5123
2.3256
22
A
845.6907
2.4523
23
A
859.2731
5.7633
24
A
871.5378
1.4114
25
A
913.9621
7.2804
26
A
926.9100
3.3177
27
A
946.1837
1.6486
28
A
956.8707
1.3025
29
A
961.5307
2.1469
30
A
976.1810
4.6276
31
A
1001.0620
1.5931
32
A
1019.3393
33.2387
33
A
1036.4053
0.7346
34
A
1087.1796
51.3923
35
A
1106.8512
4.1601
36
A
1127.8487
15.8108
37
A
1147.1305
0.3520
38
A
1159.7942
5.0301
39
A
1191.8902
1.1366
40
A
1215.3107
2.6810
41
A
1223.8124
2.8434
42
A
1234.3118
10.7275
43
A
1244.7284
21.7536
44
A
1257.5372
0.7173
45
A
1280.0676
0.7739
46
A
1297.4776
1.1292
47
A
1311.9613
7.2825
48
A
1329.5657
1.8219
49
A
1338.3083
2.4172
50
A
1350.8416
6.5484
51
A
1405.9030
4.7535
52
A
1411.8469
5.4443
53
A
1424.9150
2.5589
54
A
1432.8238
10.7620
55
A
1484.7721
1.9237
56
A
1486.3674
1.1380
57
A
1492.4412
2.4612
58
A
1497.9800
14.6079
59
A
1501.4345
7.1535
60
A
1507.0633
0.2214
61
A
1513.5635
0.1804
62
A
1523.2718
10.9393
63
A
1529.8972
5.3894
64
A
2999.5268
34.5629
65
A
3020.1330
17.4917
66
A
3022.5404
29.4698
67
A
3028.1889
55.8360
68
A
3039.8998
35.8750
69
A
3042.6227
33.7115
70
A
3048.8620
51.7785
71
A
3065.6711
1.8797
72
A
3066.0439
22.2424
73
A
3069.2774
28.1744
74
A
3071.2876
43.0328
75
A
3075.4119
41.1649
76
A
3083.7503
27.6397
77
A
3088.5229
73.3647
78
A
3106.1649
14.9153
79
A
3115.1261
32.9246
80
A
3147.7038
9.0527
81
A
3831.7127
33.1915
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492