WebMO Job Summary

385889: C8H18O2 (R,R)-3,6-octanediol C2, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C8H18O2
Symmetry C2
Basis 6-31G(d)
RB3LYP Energy -466.130406109 Hartree
ZPE 0.255976 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -465.861231 Hartree
Enthalpy -465.860287 Hartree
Free Energy -465.913647 Hartree
Cv 47.349 cal/mol-K
Entropy 112.306 cal/mol-K
Dipole Moment 1.9831 Debye
Server batch (397074)
CPU time 852.1 sec

Geometry Sequence Energies

Step Energy  
0 -466.069188148  
1 -466.113876821  
2 -466.128243784  
3 -466.130276094  
4 -466.130390584  
5 -466.130405293  
6 -466.130406109  
7 -466.130406109  
8 -466.130406109  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.93611 0.13129449708
b 0.41844 0.01395765600
c 0.40997 0.01367512721

Partial Charges

Atom Symbol Charge
1 C -0.465333  
2 C -0.251650  
3 C 0.137735  
4 C -0.263958  
5 C -0.263958  
6 C 0.137735  
7 C -0.251650  
8 C -0.465333  
9 H 0.151370  
10 H 0.138257  
11 H 0.140398  
12 H 0.127501  
13 H 0.142629  
14 O -0.629398  
15 H 0.391243  
16 H 0.097965  
17 H 0.118197  
18 H 0.165044  
19 H 0.165044  
20 H 0.118197  
21 H 0.097965  
22 O -0.629398  
23 H 0.391243  
24 H 0.142629  
25 H 0.127501  
26 H 0.151370  
27 H 0.138257  
28 H 0.140398  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 44.5912 0.0045
2 A 46.3751 0.5555
3 B 78.2244 0.5542
4 B 100.6318 0.2282
5 A 114.3691 0.7379
6 B 140.4056 4.1002
7 A 198.9739 0.0522
8 A 230.8434 4.8820
9 B 233.5515 39.7940
10 A 247.9537 0.9863
11 B 281.6057 27.7713
12 A 303.7360 20.7929
13 B 311.0163 151.6739
14 A 339.6833 0.0058
15 B 424.9324 16.5145
16 B 473.7631 8.3747
17 A 481.9758 0.4666
18 B 499.9292 6.0673
19 A 555.4443 6.3509
20 A 771.4568 1.8218
21 B 782.4839 1.7998
22 A 800.4882 1.0263
23 B 853.6421 2.4319
24 A 900.6631 12.7413
25 B 945.6641 23.5125
26 A 964.9983 7.6036
27 B 1015.4792 6.0660
28 A 1015.9792 25.8467
29 B 1027.7288 32.7835
30 A 1049.8409 0.1029
31 A 1078.8147 23.1855
32 B 1090.7478 4.3564
33 B 1115.4946 23.7443
34 A 1123.9603 39.9371
35 B 1164.5076 5.3474
36 A 1173.1128 25.7837
37 A 1187.9095 1.7303
38 B 1279.7550 14.4324
39 B 1280.3211 25.5954
40 A 1298.1425 25.9606
41 B 1311.4765 0.2681
42 A 1331.2972 18.0038
43 A 1337.1133 13.3526
44 B 1353.6562 4.5074
45 B 1368.9196 8.7565
46 A 1408.0781 2.6213
47 B 1416.2542 22.7753
48 A 1417.4449 1.6504
49 B 1434.6604 9.4470
50 A 1438.9581 1.8993
51 A 1453.5944 4.6167
52 B 1455.2582 17.8672
53 A 1500.9142 0.0257
54 B 1505.9136 1.2505
55 A 1511.6005 0.0056
56 B 1520.5057 4.5466
57 A 1530.3599 7.8607
58 B 1530.4223 3.1703
59 B 1542.4788 4.9829
60 A 1542.4856 6.1873
61 A 2946.6116 77.0420
62 B 2947.3195 34.4460
63 B 3032.3686 4.4584
64 A 3032.4770 5.2402
65 B 3037.6390 32.0418
66 A 3038.0279 2.4017
67 A 3040.5534 9.5080
68 B 3041.1503 110.2360
69 B 3073.2469 0.2127
70 A 3073.3229 10.3635
71 B 3095.3428 4.9310
72 A 3101.8505 83.9208
73 B 3102.7828 2.1020
74 A 3111.7140 78.8710
75 B 3115.1864 68.2759
76 A 3115.2096 1.3493
77 A 3757.6471 0.4115
78 B 3757.6489 17.1301
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

PATIENCE IS THE ABILITY TO IDLE YOUR MOTOR WHEN YOU FEEL LIKE STRIPPING YOUR GEARS.