WebMO Job Summary

199222: C7H11O(-1) (S)-methylcyclohexane enolate intermediate 2, 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 C7H11O(1-)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -348.716575557 Hartree
ZPE 0.162992 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -348.545822 Hartree
Enthalpy -348.544878 Hartree
Free Energy -348.585426 Hartree
Cv 30.189 cal/mol-K
Entropy 85.341 cal/mol-K
Dipole Moment 6.1920 Debye
Server class (200285)
CPU time 6374.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -348.685844688  
1 -348.701561527  
2 -348.709379990  
3 -348.712732353  
4 -348.715224469  
5 -348.716319705  
6 -348.716532211  
7 -348.716557656  
8 -348.716574035  
9 -348.716575557  
10 -348.716575557  
11 -348.716575557  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.92481 0.09756116013
b 1.99441 0.06652635671
c 1.28920 0.04300308315

Partial Charges

Atom Symbol Charge
1 C -0.285751  
2 C -0.225049  
3 C -0.185684  
4 C -0.083713  
5 C -0.237508  
6 C 0.573615  
7 C -0.555446  
8 H 0.084682  
9 H 0.067655  
10 H 0.145686  
11 H 0.036008  
12 O -0.699057  
13 H 0.017224  
14 H 0.051709  
15 H 0.049999  
16 H 0.070842  
17 H 0.053144  
18 H 0.066217  
19 H 0.055427  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 86.5894 0.8804
2 A 186.2355 2.4114
3 A 220.5124 0.3108
4 A 283.3571 5.3472
5 A 301.4318 5.0379
6 A 360.2668 1.5043
7 A 411.8583 6.2617
8 A 463.7322 5.2566
9 A 489.8674 2.3602
10 A 615.9702 23.4011
11 A 639.2762 10.2519
12 A 694.5391 17.8671
13 A 743.6928 16.1224
14 A 846.9320 0.9574
15 A 875.5766 1.3851
16 A 876.3771 4.4814
17 A 949.1696 1.5990
18 A 981.8017 3.2441
19 A 1005.1201 11.6443
20 A 1062.4860 18.2575
21 A 1076.2625 4.6146
22 A 1103.8840 0.9535
23 A 1120.3139 9.3243
24 A 1166.5367 0.5931
25 A 1216.2623 3.0503
26 A 1258.7231 17.8814
27 A 1275.6417 22.9613
28 A 1305.3940 17.4548
29 A 1328.7699 6.0163
30 A 1343.3369 22.0841
31 A 1352.1895 120.8616
32 A 1361.7639 5.0921
33 A 1371.6474 36.3980
34 A 1385.6122 48.7998
35 A 1473.4802 10.1079
36 A 1476.4578 9.1346
37 A 1481.1296 13.0409
38 A 1498.3137 6.6114
39 A 1500.0519 5.8482
40 A 1587.1537 419.7270
41 A 2801.6647 252.7406
42 A 2920.7917 109.5872
43 A 2937.3842 33.5274
44 A 2947.4196 79.6397
45 A 2968.3108 173.8674
46 A 2978.2522 40.3637
47 A 2980.1303 165.9180
48 A 3004.5710 105.8600
49 A 3026.5886 94.4868
50 A 3099.3039 18.5156
51 A 3103.0764 71.8144
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

GOORD'S AXIOM: A MEETING IS AN EVENT AT WHICH THE MINUTES ARE KEPT AND THE HOURS ARE LOST.