WebMO Job Summary

556334: C8H16Cl2 2,5-dichloro-2,5-dimethyl-2,5-hexane, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry C8H16Cl2
Symmetry CI
Basis 6-31G(d)
RB3LYP Energy -1234.91768915 Hartree
ZPE 0.227686 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1234.677069 Hartree
Enthalpy -1234.676125 Hartree
Free Energy -1234.729498 Hartree
Cv 47.981 cal/mol-K
Entropy 112.334 cal/mol-K
Dipole Moment 0.0000 Debye
Server batch (569397)
CPU time 2860 sec

Geometry Sequence Energies

Step Energy  
0 -1234.91749286  
1 -1234.91763131  
2 -1234.91767473  
3 -1234.91768760  
4 -1234.91768915  
5 -1234.91768915  
6 -1234.91768915  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.53632 0.05124611907
b 0.46695 0.01557577543
c 0.42670 0.01423317994

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 AU 24.3521 5.4350
2 AU 65.0634 5.5569
3 AU 127.3588 1.1389
4 AG 129.4153 0.0000
5 AG 183.7787 0.0000
6 AG 255.6519 0.0000
7 AU 256.4857 0.1999
8 AG 266.7602 0.0000
9 AG 281.8240 0.0000
10 AU 285.6818 0.6732
11 AU 303.0456 3.9247
12 AU 307.5793 3.9446
13 AG 315.6097 0.0000
14 AG 347.9063 0.0000
15 AU 367.2373 44.6395
16 AG 374.2007 0.0000
17 AU 430.0134 2.6590
18 AU 469.3083 22.6214
19 AG 493.7001 0.0000
20 AU 540.7119 141.0174
21 AG 543.0029 0.0000
22 AU 769.8361 4.0512
23 AU 819.4507 71.7401
24 AG 848.0162 0.0000
25 AG 923.2913 0.0000
26 AU 953.4818 1.3932
27 AG 957.0361 0.0000
28 AU 969.5314 14.7836
29 AG 1007.6580 0.0000
30 AU 1035.8907 0.1468
31 AG 1060.0722 0.0000
32 AG 1087.8470 0.0000
33 AU 1117.8274 111.9196
34 AG 1162.1948 0.0000
35 AU 1174.3468 33.8200
36 AG 1227.4116 0.0000
37 AU 1240.2433 86.8437
38 AG 1270.7599 0.0000
39 AU 1286.0614 53.1198
40 AU 1351.7930 9.4752
41 AG 1360.4909 0.0000
42 AG 1428.1449 0.0000
43 AU 1429.8893 23.7661
44 AG 1430.5253 0.0000
45 AU 1445.6883 12.4488
46 AG 1448.1723 0.0000
47 AG 1491.2643 0.0000
48 AU 1498.8716 2.2029
49 AG 1502.9568 0.0000
50 AU 1509.0843 5.2151
51 AG 1510.8019 0.0000
52 AU 1512.8227 5.7062
53 AG 1514.0940 0.0000
54 AU 1514.2938 15.1282
55 AG 1530.2399 0.0000
56 AU 1531.7010 18.3390
57 AG 3049.0865 0.0000
58 AU 3053.9398 10.7741
59 AG 3054.6103 0.0000
60 AU 3056.9924 38.1250
61 AG 3061.5501 0.0000
62 AU 3061.6982 72.0865
63 AG 3095.1400 0.0000
64 AU 3112.5703 38.9223
65 AG 3124.5026 0.0000
66 AU 3124.9559 40.3888
67 AU 3129.0779 76.6681
68 AG 3129.3724 0.0000
69 AG 3145.7470 0.0000
70 AU 3145.8072 68.0541
71 AG 3153.4536 0.0000
72 AU 3153.5137 60.8984
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IN NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL