WebMO Job Summary
272010: C10H20O (1R,2S,5R)-menthol, Optimize + Vib Freq - Gaussian
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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
20
O
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-468.492084385 Hartree
ZPE
0.285655 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-468.193804 Hartree
Enthalpy
-468.192860 Hartree
Free Energy
-468.244291 Hartree
C
v
49.109 cal/mol-K
Entropy
108.246 cal/mol-K
Dipole Moment
1.4759 Debye
Server
class (272954)
CPU time
17624.7 sec
Geometry Sequence Energies
Step
Energy (au)
0
-468.484678906
1
-468.491801384
2
-468.492025569
3
-468.492046729
4
-468.492080430
5
-468.492083805
6
-468.492084334
7
-468.492084385
8
-468.492084385
9
-468.492084385
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.07797
0.06931361829
b
0.64038
0.02136077753
c
0.54504
0.01818057744
Partial Charges
Atom
Symbol
Charge
1
C
-0.248025
2
C
0.473263
3
C
-0.641127
4
C
0.053354
5
C
0.401126
6
C
-0.426239
7
H
0.100609
8
H
0.121402
9
H
0.071069
10
C
-0.671572
11
H
0.114663
12
H
0.114664
13
H
0.146246
14
O
-0.446127
15
H
0.263059
16
H
0.083095
17
H
0.121142
18
H
0.106850
19
H
0.074491
20
C
0.304475
21
C
-0.543350
22
H
0.118972
23
H
0.116061
24
H
0.117466
25
C
-0.543654
26
H
0.119492
27
H
0.121189
28
H
0.114299
29
H
0.059746
30
H
0.100968
31
H
0.102392
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
45.9416
0.1226
2
A
73.7012
0.1418
3
A
142.1843
2.3881
4
A
170.3854
1.0637
5
A
204.9569
1.4087
6
A
217.9364
1.2266
7
A
231.2009
3.5721
8
A
239.1869
3.7001
9
A
252.8591
111.8575
10
A
259.7803
3.1577
11
A
309.4915
0.1149
12
A
325.6353
4.3940
13
A
347.2533
2.9806
14
A
399.3454
0.7367
15
A
407.9867
0.5371
16
A
436.3738
0.2722
17
A
490.5530
0.0408
18
A
513.0653
1.6269
19
A
578.8458
3.9841
20
A
671.7639
3.8210
21
A
757.2660
1.0292
22
A
810.4121
2.0800
23
A
857.8335
1.1669
24
A
870.4528
9.6523
25
A
889.7634
0.5342
26
A
929.9212
0.6611
27
A
936.7430
0.2453
28
A
955.4283
8.6818
29
A
964.3535
2.7990
30
A
966.2817
13.5593
31
A
1003.2635
33.8073
32
A
1012.0495
3.5875
33
A
1045.2814
4.8611
34
A
1068.7921
4.4781
35
A
1081.9587
2.7308
36
A
1116.4847
1.5312
37
A
1126.1268
5.3650
38
A
1139.8794
2.5591
39
A
1169.7711
3.4178
40
A
1186.1983
9.0394
41
A
1190.8698
24.7496
42
A
1245.2725
5.7012
43
A
1260.0282
17.9021
44
A
1276.3511
5.2016
45
A
1293.3388
15.4571
46
A
1322.7183
3.5731
47
A
1340.9271
0.9878
48
A
1349.6021
4.3712
49
A
1355.6725
0.4084
50
A
1367.5815
4.0648
51
A
1373.1235
0.8710
52
A
1383.0168
0.0532
53
A
1388.1990
5.3240
54
A
1399.5177
4.4157
55
A
1402.4450
6.5577
56
A
1409.5595
1.6101
57
A
1422.0429
7.1915
58
A
1435.0807
7.1628
59
A
1482.0516
4.0683
60
A
1489.1882
3.2809
61
A
1490.2789
0.5350
62
A
1495.7682
11.3073
63
A
1497.5953
1.9399
64
A
1499.7737
0.7197
65
A
1505.9163
7.1787
66
A
1507.0474
2.9176
67
A
1518.5512
16.2171
68
A
2962.0457
52.3647
69
A
2972.8010
7.3101
70
A
2978.9826
7.0167
71
A
2984.5591
17.3494
72
A
2994.0294
11.6533
73
A
3005.5015
74.0474
74
A
3014.1499
20.8153
75
A
3016.8597
24.6635
76
A
3019.7987
35.1749
77
A
3023.1109
60.2468
78
A
3043.6356
45.2743
79
A
3052.0628
35.6298
80
A
3066.9370
46.4814
81
A
3068.3962
0.6283
82
A
3074.8042
37.7342
83
A
3075.9863
79.9353
84
A
3095.3196
40.3987
85
A
3100.2653
34.6515
86
A
3100.6093
20.5442
87
A
3829.9639
21.6766
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974