WebMO Job Summary
262137: C10H18O borneol, 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
-467.26100616 Hartree
ZPE
0.263597 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-466.986197 Hartree
Enthalpy
-466.985253 Hartree
Free Energy
-467.032367 Hartree
C
v
46.246 cal/mol-K
Entropy
99.160 cal/mol-K
Dipole Moment
1.4480 Debye
Server
class (263082)
CPU time
21928.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-467.251990782
1
-467.260624781
2
-467.260922546
3
-467.260989440
4
-467.261002448
5
-467.261004638
6
-467.261005378
7
-467.261005589
8
-467.261005745
9
-467.261005911
10
-467.261006078
11
-467.261006160
12
-467.261006160
13
-467.261006160
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.47900
0.04933412968
b
1.10989
0.03702194536
c
1.04201
0.03475771228
Partial Charges
Atom
Symbol
Charge
1
C
-0.254927
2
C
-0.595846
3
C
0.893858
4
C
-0.020605
5
C
-0.413976
6
C
-0.069221
7
C
0.138952
8
C
-0.438258
9
H
0.120406
10
H
0.129363
11
H
0.124281
12
C
-0.423267
13
H
0.124080
14
H
0.127830
15
H
0.126841
16
H
0.064908
17
H
0.107128
18
H
0.104254
19
H
0.069774
20
O
-0.491657
21
H
0.269020
22
C
-0.494059
23
H
0.118192
24
H
0.142861
25
H
0.124587
26
H
0.127997
27
H
0.094429
28
H
0.099575
29
H
0.093480
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
113.8007
0.3780
2
A
183.6576
0.0904
3
A
215.0725
10.7694
4
A
220.1880
2.4482
5
A
226.2779
30.0694
6
A
230.4444
7.6445
7
A
236.2535
51.2721
8
A
252.1385
0.4534
9
A
307.0026
2.3575
10
A
331.7922
4.2060
11
A
357.5209
0.7111
12
A
389.1740
0.9473
13
A
428.8565
0.1564
14
A
458.8026
2.3702
15
A
496.3336
0.2030
16
A
523.5080
4.3947
17
A
581.0860
0.4853
18
A
594.1379
0.5283
19
A
645.7773
1.8644
20
A
743.8094
0.5958
21
A
769.5541
3.1076
22
A
834.8948
7.2342
23
A
840.7313
0.8547
24
A
886.1621
0.0102
25
A
923.6661
0.5785
26
A
939.6167
3.4757
27
A
949.0485
12.3300
28
A
952.7035
0.6097
29
A
958.3957
1.4875
30
A
982.7303
3.5511
31
A
1006.3750
5.5562
32
A
1026.8475
17.9966
33
A
1046.8277
30.4121
34
A
1073.5704
35.0137
35
A
1103.7893
3.7997
36
A
1123.7076
18.9444
37
A
1153.0356
8.1884
38
A
1163.1787
1.3103
39
A
1187.6834
0.2858
40
A
1206.6676
14.8119
41
A
1221.2040
2.1271
42
A
1238.8200
2.5545
43
A
1254.5219
5.9991
44
A
1267.4450
14.0379
45
A
1279.7048
1.6778
46
A
1302.7657
0.6483
47
A
1318.0730
5.4231
48
A
1333.4980
2.1089
49
A
1336.4606
2.6116
50
A
1360.7955
6.4423
51
A
1404.2984
7.5751
52
A
1409.2351
5.5955
53
A
1421.1478
5.3639
54
A
1429.6085
6.2249
55
A
1484.6465
0.0126
56
A
1487.8048
2.6755
57
A
1495.0995
3.8016
58
A
1499.5377
11.4221
59
A
1501.1397
6.2440
60
A
1507.6898
1.3768
61
A
1511.9455
1.8139
62
A
1521.6404
8.3896
63
A
1527.1571
7.6200
64
A
3008.7519
25.4421
65
A
3019.2422
29.5907
66
A
3022.5984
13.8523
67
A
3029.2885
62.4539
68
A
3041.8867
23.8254
69
A
3043.8133
33.0688
70
A
3054.2836
39.5332
71
A
3064.2015
50.3956
72
A
3067.3961
1.9478
73
A
3074.4754
15.6262
74
A
3074.5035
66.1002
75
A
3075.9227
39.1961
76
A
3081.5520
36.9906
77
A
3084.4240
21.8835
78
A
3111.4174
21.5289
79
A
3113.5177
37.9474
80
A
3120.2419
23.8712
81
A
3839.3510
34.6319
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828.