WebMO Job Summary

379070: C8H18 2,5-dimethylhexane, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C8H18
Symmetry C2
Basis 6-31G(d)
RB3LYP Energy -315.711509763 Hartree
ZPE 0.246695 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -315.453901 Hartree
Enthalpy -315.452957 Hartree
Free Energy -315.500239 Hartree
Cv 39.899 cal/mol-K
Entropy 99.513 cal/mol-K
Dipole Moment 0.0987 Debye
Server batch (390254)
CPU time 737.3 sec

Geometry Sequence Energies

Step Energy  
0 -315.708102230  
1 -315.711461351  
2 -315.711502221  
3 -315.711507998  
4 -315.711509763  
5 -315.711509763  
6 -315.711509763  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.85349 0.12853859052
b 0.81530 0.02719548068
c 0.77091 0.02571478966

Partial Charges

Atom Symbol Charge
1 C -0.066474  
2 C -0.251701  
3 C -0.251701  
4 C -0.066474  
5 C -0.441631  
6 H 0.138354  
7 H 0.137475  
8 H 0.138393  
9 H 0.118665  
10 C -0.444413  
11 H 0.138634  
12 H 0.145158  
13 H 0.136719  
14 H 0.127654  
15 H 0.123168  
16 H 0.123168  
17 H 0.127654  
18 C -0.441631  
19 H 0.138354  
20 H 0.137475  
21 H 0.138393  
22 H 0.118665  
23 C -0.444413  
24 H 0.145158  
25 H 0.136719  
26 H 0.138634  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 41.7387 0.0009
2 A 80.2140 0.0007
3 B 121.7963 0.0096
4 B 146.2901 0.0024
5 A 223.0114 0.0083
6 B 228.7382 0.0310
7 A 248.4396 0.0001
8 B 255.8412 0.0037
9 A 263.2105 0.0001
10 A 307.2063 0.0192
11 B 386.3408 0.0032
12 B 394.0224 0.1477
13 A 433.7350 0.2341
14 A 463.3685 0.0181
15 B 489.0590 0.3507
16 A 775.8958 1.1489
17 B 807.9174 0.1337
18 A 848.1595 0.7115
19 B 934.9308 2.7193
20 A 938.7444 0.3242
21 B 943.4166 4.6914
22 A 952.7767 0.1016
23 A 974.9754 0.0076
24 B 975.1163 0.5815
25 B 978.3037 0.3630
26 A 1056.1870 0.4771
27 A 1071.7508 0.2694
28 B 1115.6722 1.1750
29 A 1178.1552 0.2869
30 B 1205.5215 9.3138
31 A 1205.9213 0.0271
32 B 1212.6442 0.0225
33 A 1269.2442 0.0033
34 B 1298.9825 3.1340
35 B 1337.4878 1.2225
36 A 1354.5969 0.0000
37 B 1385.2426 5.0307
38 A 1387.6737 2.4113
39 B 1389.8487 10.7116
40 A 1419.3588 0.2218
41 A 1432.2883 3.4226
42 B 1432.4809 6.3291
43 B 1450.2255 2.8022
44 A 1452.7203 4.2530
45 A 1506.8386 0.0784
46 B 1517.1896 0.2526
47 A 1520.2534 1.7402
48 B 1522.8527 0.9287
49 A 1527.1998 1.9886
50 B 1530.0660 1.1765
51 B 1535.4164 1.5578
52 A 1536.5763 1.9341
53 B 1541.9570 15.3767
54 A 1541.9908 6.0452
55 A 3001.2251 16.7398
56 B 3001.9339 5.0277
57 A 3011.2126 5.6642
58 B 3017.1408 57.8827
59 B 3034.4884 46.5116
60 A 3034.6132 11.8850
61 B 3040.1540 29.8160
62 A 3040.6648 12.4899
63 B 3041.2556 8.3554
64 A 3064.8986 70.4988
65 B 3096.2648 5.7282
66 A 3096.3992 5.2696
67 B 3102.3170 40.3104
68 A 3103.0040 110.2197
69 A 3107.6217 6.4682
70 B 3107.6565 97.6678
71 A 3117.8865 0.0404
72 B 3118.2772 79.6859
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

AND THIS OUR LIFE, EXEMPT FROM PUBLIC HAUNT, FINDS TONGUES IN TREES, BOOKS IN THE RUNNING BROOKS, SERMONS IN STONES, AND GOOD IN EVERYTHING. I WOULD NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1.