WebMO Job Summary

513447: C6H13O(+1) pinacol rearrangement cation 1 to 2 TS, Transition State Optimization & - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) SCRF=(PCM,Solvent=Wat
Stoichiometry C6H13O(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -311.473736232 Hartree
ZPE 0.179857 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -311.284764 Hartree
Enthalpy -311.283820 Hartree
Free Energy -311.326342 Hartree
Cv 33.835 cal/mol-K
Entropy 89.495 cal/mol-K
Dipole Moment 1.6749 Debye
Server batch (526487)
CPU time 10367.6 sec

Geometry Sequence Energies

Step Energy  
0 -311.473832337  
1 -311.474089379  
2 -311.474061501  
3 -311.474408966  
4 -311.474779974  
5 -311.474950845  
6 -311.473726327  
7 -311.472952373  
8 -311.473369570  
9 -311.472968032  
10 -311.473250695  
11 -311.473601190  
12 -311.473634385  
13 -311.473231240  
14 -311.473670778  
15 -311.473730538  
16 -311.473699083  
17 -311.473721926  
18 -311.473709253  
19 -311.473730766  
20 -311.473712471  
21 -311.472655517  
22 -311.473559094  
23 -311.473324638  
24 -311.473573997  
25 -311.473736303  
26 -311.473732846  
27 -311.473735105  
28 -311.473735522  
29 -311.473735887  
30 -311.473736128  
31 -311.473542127  
32 -311.473719639  
33 -311.473709961  
34 -311.473735526  
35 -311.473736198  
36 -311.473736085  
37 -311.473736232  
38 -311.473736232  
39 -311.473736232  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.12469 0.10422843926
b 2.35928 0.07869710985
c 1.90392 0.06350793521

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A -271.5040 210.6934
2 A 123.4960 2.7537
3 A 136.0588 0.4194
4 A 172.2752 2.9713
5 A 203.8260 18.2588
6 A 214.9660 4.4331
7 A 281.6121 1.1701
8 A 344.0354 0.9645
9 A 367.6365 42.8751
10 A 386.7457 80.4589
11 A 411.1696 82.9654
12 A 433.1663 24.3442
13 A 509.4261 21.8572
14 A 529.7690 17.5673
15 A 532.2787 15.8886
16 A 715.5982 4.5598
17 A 871.3948 93.0982
18 A 912.5494 8.6314
19 A 939.2098 14.2555
20 A 975.3219 13.2544
21 A 1015.9760 5.1978
22 A 1039.5226 11.0073
23 A 1094.7293 43.6337
24 A 1107.7931 41.1846
25 A 1138.4908 136.7552
26 A 1241.0100 158.6024
27 A 1297.2063 43.3935
28 A 1328.8955 54.9662
29 A 1346.2945 28.1107
30 A 1416.1887 32.5015
31 A 1427.3599 28.8620
32 A 1443.8588 5.2787
33 A 1457.6801 3.3822
34 A 1472.3486 21.9487
35 A 1482.6563 4.8567
36 A 1484.5393 7.8531
37 A 1492.2160 4.2400
38 A 1500.0738 26.3687
39 A 1512.6497 14.1396
40 A 1529.4081 29.7198
41 A 1607.4043 40.1405
42 A 3046.2210 6.6691
43 A 3058.0401 3.6478
44 A 3081.3256 5.9517
45 A 3099.2662 2.8154
46 A 3126.9681 2.1395
47 A 3140.4191 7.7305
48 A 3148.9803 6.0065
49 A 3184.5220 5.7601
50 A 3186.4287 1.9672
51 A 3200.0193 0.8840
52 A 3202.3537 10.9954
53 A 3244.9578 3.4472
54 A 3731.8659 136.1097
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY