WebMO Job Summary

385197: C8H18O (3R,4R)-3,4-dimethyl-3-hexanol, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C8H18O
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -390.918375626 Hartree
ZPE 0.251021 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -390.655451 Hartree
Enthalpy -390.654507 Hartree
Free Energy -390.703777 Hartree
Cv 44.690 cal/mol-K
Entropy 103.697 cal/mol-K
Dipole Moment 1.3460 Debye
Server batch (396382)
CPU time 1917.8 sec

Geometry Sequence Energies

Step Energy  
0 -390.912148375  
1 -390.917966826  
2 -390.918211454  
3 -390.918226928  
4 -390.918342099  
5 -390.918365220  
6 -390.918372269  
7 -390.918374544  
8 -390.918375371  
9 -390.918375626  
10 -390.918375626  
11 -390.918375626  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.29792 0.07665036056
b 0.98171 0.03274632079
c 0.91412 0.03049176107

Partial Charges

Atom Symbol Charge
1 C -0.263904  
2 C 0.314378  
3 C -0.075914  
4 C -0.261658  
5 C -0.450869  
6 H 0.143174  
7 H 0.142159  
8 H 0.137445  
9 H 0.155445  
10 H 0.129163  
11 C -0.466154  
12 H 0.146832  
13 H 0.145846  
14 H 0.144998  
15 H 0.096649  
16 C -0.480030  
17 H 0.128399  
18 H 0.147108  
19 H 0.160371  
20 O -0.642733  
21 H 0.382126  
22 C -0.453933  
23 H 0.168485  
24 H 0.138640  
25 H 0.137074  
26 H 0.129842  
27 H 0.147060  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 74.1721 0.1188
2 A 84.7710 0.1438
3 A 102.5016 0.4599
4 A 184.2508 0.6903
5 A 210.7982 0.7559
6 A 219.4807 0.0169
7 A 229.5052 0.2590
8 A 269.4603 0.4450
9 A 283.8502 3.4198
10 A 306.7752 62.4564
11 A 318.7665 39.3668
12 A 336.3219 1.7063
13 A 341.3766 2.4468
14 A 367.1064 10.2794
15 A 406.4895 3.3144
16 A 485.6192 10.0432
17 A 496.0980 3.4806
18 A 591.2325 1.9492
19 A 711.8004 2.2396
20 A 788.9638 1.5318
21 A 795.2176 2.0749
22 A 850.1200 0.6624
23 A 908.4496 7.1976
24 A 931.2333 23.8495
25 A 983.6396 2.0367
26 A 996.4754 4.7746
27 A 1011.5119 14.9699
28 A 1019.0338 4.2500
29 A 1043.1317 8.4572
30 A 1068.9511 6.4203
31 A 1091.7861 18.5004
32 A 1138.4018 3.2507
33 A 1162.4419 35.3996
34 A 1187.5206 14.5851
35 A 1215.5077 21.8839
36 A 1225.4137 5.0114
37 A 1305.9762 16.8467
38 A 1313.9505 0.9849
39 A 1345.8685 6.7563
40 A 1364.8491 3.5929
41 A 1381.8719 5.1801
42 A 1403.1783 0.5261
43 A 1426.4075 17.8214
44 A 1430.4350 8.2537
45 A 1437.6945 1.7216
46 A 1438.7378 7.8771
47 A 1446.5879 9.3027
48 A 1508.5438 0.3079
49 A 1520.1663 3.6687
50 A 1523.1800 8.5946
51 A 1525.0573 0.6330
52 A 1527.8608 0.2089
53 A 1536.6928 10.1260
54 A 1537.1175 5.3940
55 A 1539.5695 2.1599
56 A 1544.8287 2.2809
57 A 1547.3426 2.5292
58 A 2961.7357 33.5919
59 A 3037.9567 9.2472
60 A 3040.5641 26.1894
61 A 3042.9843 50.3628
62 A 3054.0818 8.6228
63 A 3056.3606 30.4202
64 A 3060.2042 24.8144
65 A 3090.6357 1.6580
66 A 3096.1647 6.5516
67 A 3107.0903 15.3324
68 A 3108.2476 51.2819
69 A 3114.4340 49.6809
70 A 3116.4450 51.4687
71 A 3120.0118 36.2302
72 A 3126.1291 45.4762
73 A 3141.1904 35.3693
74 A 3143.0074 13.7940
75 A 3724.0434 5.4076
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE.