WebMO Job Summary

385190: C8H18O (3S,4S)-3,4-dimethyl-3-hexanol, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C8H18O
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -390.916085219 Hartree
ZPE 0.251083 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -390.653040 Hartree
Enthalpy -390.652095 Hartree
Free Energy -390.702194 Hartree
Cv 44.639 cal/mol-K
Entropy 105.442 cal/mol-K
Dipole Moment 1.4141 Debye
Server batch (396375)
CPU time 3708.4 sec

Geometry Sequence Energies

Step Energy  
0 -390.909332157  
1 -390.915617731  
2 -390.915568152  
3 -390.915875543  
4 -390.915940672  
5 -390.916020468  
6 -390.916042434  
7 -390.916059264  
8 -390.916078089  
9 -390.916085462  
10 -390.916087537  
11 -390.916086657  
12 -390.916087079  
13 -390.916086095  
14 -390.916085284  
15 -390.916083926  
16 -390.916085941  
17 -390.916087508  
18 -390.916088421  
19 -390.916086704  
20 -390.916085441  
21 -390.916085593  
22 -390.916085313  
23 -390.916085456  
24 -390.916084222  
25 -390.916084791  
26 -390.916085411  
27 -390.916085219  
28 -390.916085219  
29 -390.916085219  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.76968 0.09238658032
b 0.92948 0.03100411552
c 0.83873 0.02797702136

Partial Charges

Atom Symbol Charge
1 C -0.465834  
2 C 0.312814  
3 C -0.062694  
4 C -0.260360  
5 C -0.452056  
6 H 0.142340  
7 H 0.138208  
8 H 0.145280  
9 H 0.145706  
10 H 0.135675  
11 H 0.112370  
12 C -0.492527  
13 H 0.156074  
14 H 0.144300  
15 H 0.140711  
16 C -0.280472  
17 H 0.123934  
18 H 0.131128  
19 C -0.448189  
20 H 0.138221  
21 H 0.146243  
22 H 0.155612  
23 O -0.646844  
24 H 0.388998  
25 H 0.154593  
26 H 0.135773  
27 H 0.160994  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 30.2347 0.2607
2 A 77.1465 0.0098
3 A 103.8144 0.0629
4 A 176.4538 0.7004
5 A 197.6023 1.2230
6 A 220.6672 0.1712
7 A 238.9408 0.0465
8 A 254.0134 4.1968
9 A 295.7315 0.1289
10 A 307.1107 12.4215
11 A 344.4119 8.4651
12 A 357.4101 88.9483
13 A 366.2267 0.0460
14 A 379.6224 14.2973
15 A 388.3403 16.5098
16 A 470.0114 7.2738
17 A 492.2743 1.8701
18 A 613.8774 4.4935
19 A 727.4345 0.4674
20 A 792.0137 0.4754
21 A 800.7172 3.6023
22 A 829.0563 0.5475
23 A 906.7302 3.0310
24 A 929.1448 24.3454
25 A 968.6058 3.3017
26 A 990.2608 24.8479
27 A 1012.7030 3.4756
28 A 1017.5342 7.9863
29 A 1043.5205 6.8234
30 A 1067.9571 1.0424
31 A 1092.3156 8.9132
32 A 1118.0502 10.5581
33 A 1166.5137 22.2728
34 A 1176.7572 19.6248
35 A 1213.2924 7.5990
36 A 1224.8024 18.3326
37 A 1302.5994 7.7702
38 A 1312.4697 12.6840
39 A 1337.3165 17.2002
40 A 1374.2982 3.5804
41 A 1384.0279 5.1379
42 A 1395.5062 15.2636
43 A 1400.9402 0.9069
44 A 1434.0803 10.3031
45 A 1438.0798 3.7347
46 A 1440.4061 3.4071
47 A 1448.8266 4.3942
48 A 1507.8135 0.8257
49 A 1517.3022 1.6539
50 A 1519.4702 1.0848
51 A 1527.6096 5.4426
52 A 1529.2155 3.8253
53 A 1536.3104 2.8040
54 A 1538.2692 7.8095
55 A 1541.6191 6.1529
56 A 1553.6546 5.4723
57 A 1553.9726 0.2848
58 A 3004.8001 15.2271
59 A 3038.1298 22.6960
60 A 3042.0626 21.0990
61 A 3046.0417 33.4125
62 A 3049.2289 17.0993
63 A 3056.8903 27.7861
64 A 3067.3754 6.0094
65 A 3071.6923 31.9678
66 A 3089.7289 11.1427
67 A 3104.8778 41.9807
68 A 3115.9539 14.6506
69 A 3118.2028 41.4816
70 A 3121.9175 74.0020
71 A 3132.6442 37.3927
72 A 3134.6164 28.0532
73 A 3140.9202 24.0233
74 A 3155.6971 23.6292
75 A 3737.0281 5.8049
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