WebMO Job Summary

317394: C7H16 2,3-dimethylpentane C1-C2-C3-C4=120, Transition State Optimization - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) FREQ
Method B3LYP
Stoichiometry C7H16
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -276.474236477 Hartree
ZPE 0.215953 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -276.249594 Hartree
Enthalpy -276.248649 Hartree
Free Energy -276.290537 Hartree
Cv 33.334 cal/mol-K
Entropy 88.159 cal/mol-K
Dipole Moment 0.1105 Debye
Server class (318803)
CPU time 5195.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -276.470652687  
1 -276.471778893  
2 -276.473951730  
3 -276.474155581  
4 -276.474249159  
5 -276.473060418  
6 -276.474141543  
7 -276.474234351  
8 -276.474224567  
9 -276.474235001  
10 -276.474236295  
11 -276.474236368  
12 -276.474236477  
13 -276.474236477  
14 -276.474236477  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.84336 0.12820069009
b 1.51204 0.05043622545
c 1.29111 0.04306679390

Partial Charges

Atom Symbol Charge
1 C 0.222136  
2 C 0.287567  
3 C -0.140328  
4 C -0.506765  
5 H 0.116128  
6 H 0.113853  
7 H 0.114733  
8 H 0.095983  
9 H 0.098496  
10 C -0.551773  
11 H 0.114064  
12 H 0.116587  
13 H 0.111401  
14 H 0.056737  
15 C -0.501801  
16 H 0.116018  
17 H 0.115040  
18 H 0.111955  
19 C -0.489589  
20 H 0.113184  
21 H 0.116887  
22 H 0.110998  
23 H 0.058488  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -82.3014 0.0057
2 A 100.6083 0.0040
3 A 209.3065 0.0077
4 A 221.5537 0.0231
5 A 243.3548 0.0019
6 A 267.5643 0.0063
7 A 285.0420 0.0298
8 A 311.0827 0.0115
9 A 327.8138 0.0241
10 A 335.9878 0.0556
11 A 442.3567 0.1525
12 A 479.7900 0.1041
13 A 500.2829 0.2916
14 A 754.3499 1.6896
15 A 793.7346 0.7820
16 A 844.2048 0.0856
17 A 922.1572 0.6068
18 A 925.7190 0.2442
19 A 961.3417 0.7252
20 A 969.1398 1.8838
21 A 990.3650 1.5086
22 A 1029.7144 4.9057
23 A 1064.1826 2.2006
24 A 1081.3732 1.1406
25 A 1152.5359 7.8096
26 A 1182.5444 0.1466
27 A 1192.2405 1.4738
28 A 1202.9079 0.6595
29 A 1291.2566 2.3131
30 A 1326.5546 1.2618
31 A 1356.0226 3.1066
32 A 1364.6509 1.2197
33 A 1382.6825 1.3261
34 A 1386.9875 0.1300
35 A 1401.5706 6.2128
36 A 1412.8815 3.2700
37 A 1415.2840 5.4022
38 A 1424.7641 4.6337
39 A 1483.2951 1.6110
40 A 1488.4163 0.7319
41 A 1492.4618 0.6057
42 A 1497.7691 10.5781
43 A 1498.9051 11.5728
44 A 1502.8083 0.1090
45 A 1508.9656 11.4008
46 A 1516.6625 6.4231
47 A 1520.0213 7.4378
48 A 2982.2025 5.2331
49 A 2991.0390 5.4164
50 A 3001.1845 41.6419
51 A 3009.6186 36.0144
52 A 3019.5690 30.2504
53 A 3021.4858 17.1079
54 A 3027.4860 36.7655
55 A 3029.0175 24.1663
56 A 3066.6333 16.1772
57 A 3073.5607 27.5824
58 A 3075.4674 35.6626
59 A 3077.2692 64.9633
60 A 3081.4179 26.3010
61 A 3085.8673 49.1487
62 A 3092.7104 47.7959
63 A 3094.8846 46.5283
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

BE LIKE A POSTAGE STAMP. STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS