WebMO Job Summary

317368: C7H16 2,3-dimethylpentane C1-C2-C3-C4=60, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C7H16
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -276.47941267 Hartree
ZPE 0.215805 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -276.253905 Hartree
Enthalpy -276.252961 Hartree
Free Energy -276.297491 Hartree
Cv 35.515 cal/mol-K
Entropy 93.720 cal/mol-K
Dipole Moment 0.0820 Debye
Server class (318777)
CPU time 4130.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -276.475015752  
1 -276.479326403  
2 -276.479380706  
3 -276.479402485  
4 -276.479410240  
5 -276.479412369  
6 -276.479412653  
7 -276.479412670  
8 -276.479412670  
9 -276.479412670  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.33055 0.11109518973
b 1.66184 0.05543301560
c 1.42696 0.04759826213

Partial Charges

Atom Symbol Charge
1 C 0.231020  
2 C 0.184242  
3 C -0.088327  
4 C -0.516477  
5 H 0.114895  
6 H 0.113334  
7 H 0.110766  
8 H 0.096605  
9 H 0.090921  
10 C -0.531458  
11 H 0.116343  
12 H 0.114662  
13 H 0.114436  
14 H 0.057523  
15 C -0.469638  
16 H 0.120031  
17 H 0.114324  
18 H 0.115586  
19 C -0.493682  
20 H 0.115447  
21 H 0.115920  
22 H 0.114361  
23 H 0.059167  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 63.0789 0.0099
2 A 81.8803 0.0043
3 A 208.4274 0.0417
4 A 217.1216 0.0281
5 A 223.9559 0.0175
6 A 232.8791 0.0206
7 A 243.3473 0.0631
8 A 285.0017 0.0579
9 A 315.0601 0.0252
10 A 341.4944 0.0232
11 A 425.8674 0.0621
12 A 479.5047 0.5388
13 A 554.0962 1.3154
14 A 739.4037 0.6853
15 A 787.1105 1.8923
16 A 855.3215 0.4810
17 A 920.9226 0.2822
18 A 929.0795 0.3958
19 A 962.3005 0.1168
20 A 978.0013 1.9546
21 A 989.8988 1.2587
22 A 1023.7632 3.0595
23 A 1053.0261 0.8329
24 A 1061.2043 0.9306
25 A 1142.1698 8.6910
26 A 1181.9985 0.4965
27 A 1193.9038 0.2910
28 A 1211.8741 0.5557
29 A 1297.1082 0.4571
30 A 1315.9799 0.2996
31 A 1342.7497 2.5545
32 A 1365.4650 1.9091
33 A 1382.0732 0.4804
34 A 1396.0420 1.4950
35 A 1403.0957 7.3099
36 A 1409.6856 6.4598
37 A 1418.5617 6.3484
38 A 1423.2169 5.8647
39 A 1485.5202 0.4672
40 A 1489.8098 0.2978
41 A 1496.5689 7.3313
42 A 1498.4782 2.7596
43 A 1502.9619 6.1335
44 A 1508.3338 13.7581
45 A 1509.2245 7.2664
46 A 1512.3523 6.4755
47 A 1512.6928 0.9084
48 A 2975.3160 17.7946
49 A 2988.2034 26.5604
50 A 3013.7988 16.0031
51 A 3017.1208 24.5829
52 A 3020.1166 30.4670
53 A 3022.1633 42.2548
54 A 3026.2495 21.5588
55 A 3045.1880 17.4095
56 A 3073.5644 4.2208
57 A 3074.6423 3.0333
58 A 3076.9660 21.3797
59 A 3077.3937 56.3334
60 A 3080.7257 101.2750
61 A 3083.3598 40.9520
62 A 3088.7444 65.7783
63 A 3092.2925 28.8242
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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