WebMO Job Summary

49548: C7H16 TS conformer 1, Transition State Optimization - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity freq
Method B3LYP
Stoichiometry C7H16
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -276.389022391 Hartree
ZPE 0.218368 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -276.162038 Hartree
Enthalpy -276.161093 Hartree
Free Energy -276.202849 Hartree
Cv 32.973 cal/mol-K
Entropy 87.882 cal/mol-K
Dipole Moment 0.0669 Debye
Server class (50716)
CPU time 800.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -276.389243483  
1 -276.389202027  
2 -276.389014546  
3 -276.389014464  
4 -276.389018124  
5 -276.389020452  
6 -276.389020527  
7 -276.389022373  
8 -276.389022391  
9 -276.389022391  
10 -276.389022391  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.83140 0.12780174743
b 1.50508 0.05020406484
c 1.28735 0.04294137380

Partial Charges

Atom Symbol Charge
1 C -0.453942  
2 C -0.060727  
3 C -0.070713  
4 C -0.444399  
5 H 0.137605  
6 H 0.139578  
7 H 0.140936  
8 H 0.143435  
9 H 0.138756  
10 H 0.141369  
11 C -0.258815  
12 C -0.449449  
13 H 0.141358  
14 H 0.146228  
15 H 0.140542  
16 H 0.130149  
17 H 0.128034  
18 H 0.119341  
19 C -0.449860  
20 H 0.139895  
21 H 0.139181  
22 H 0.136866  
23 H 0.124636  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -80.25 (-83.5957) 0.0029
2 A 98.32 (102.4166) 0.0008
3 A 201.60 (209.9994) 0.0196
4 A 214.41 (223.3447) 0.0324
5 A 237.57 (247.4692) 0.0001
6 A 261.72 (272.6215) 0.0052
7 A 277.55 (289.1179) 0.0512
8 A 300.70 (313.2255) 0.0225
9 A 317.90 (331.1428) 0.0256
10 A 328.15 (341.8201) 0.0333
11 A 425.50 (443.2282) 0.2757
12 A 461.10 (480.3091) 0.1273
13 A 479.83 (499.8194) 0.4208
14 A 729.22 (759.6064) 2.1061
15 A 768.20 (800.2074) 0.9091
16 A 819.24 (853.3726) 0.2269
17 A 895.79 (933.1148) 0.6003
18 A 896.65 (934.0101) 0.4753
19 A 932.70 (971.5676) 0.8721
20 A 938.22 (977.3097) 1.9386
21 A 962.30 (1002.3993) 1.3206
22 A 1001.96 (1043.7089) 4.6450
23 A 1033.73 (1076.8051) 2.2157
24 A 1049.70 (1093.4329) 1.0298
25 A 1118.74 (1165.3587) 9.1213
26 A 1148.15 (1195.9904) 0.3422
27 A 1157.69 (1205.9229) 1.5397
28 A 1168.50 (1217.1918) 0.6536
29 A 1251.84 (1303.9962) 4.2261
30 A 1285.51 (1339.0725) 2.2691
31 A 1314.96 (1369.7517) 4.6942
32 A 1328.41 (1383.7618) 0.8240
33 A 1345.32 (1401.3711) 0.5511
34 A 1348.88 (1405.0876) 1.4545
35 A 1371.95 (1429.1173) 4.1855
36 A 1382.59 (1440.1975) 2.2331
37 A 1384.32 (1441.9968) 2.8801
38 A 1393.84 (1451.9117) 2.5117
39 A 1451.29 (1511.7562) 1.6844
40 A 1456.77 (1517.4643) 1.1518
41 A 1460.73 (1521.5911) 0.7338
42 A 1466.48 (1527.5805) 6.9305
43 A 1467.66 (1528.8117) 8.2033
44 A 1471.03 (1532.3241) 0.0794
45 A 1477.67 (1539.2425) 7.5514
46 A 1483.94 (1545.7696) 3.5944
47 A 1489.07 (1551.1147) 7.3722
48 A 2878.98 (2998.9349) 10.5485
49 A 2888.34 (3008.6880) 4.3088
50 A 2899.39 (3020.2013) 49.6566
51 A 2911.33 (3032.6379) 30.6433
52 A 2921.00 (3042.7063) 20.6462
53 A 2921.76 (3043.4948) 22.1140
54 A 2928.92 (3050.9566) 51.4643
55 A 2929.34 (3051.3987) 7.9175
56 A 2972.14 (3095.9816) 16.3735
57 A 2978.15 (3102.2367) 24.3591
58 A 2980.79 (3104.9902) 38.1643
59 A 2981.82 (3106.0651) 61.2067
60 A 2984.86 (3109.2291) 34.6947
61 A 2989.86 (3114.4417) 52.7847
62 A 2996.04 (3120.8738) 56.2071
63 A 2998.33 (3123.2610) 41.5508
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST BE LIVED FORWARD. -- KIRKEGAARD