WebMO Job Summary

151919: (R)-4-methyl-2-pentanol, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N MP2/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry C6H14O
Symmetry C1
Basis 6-311+G(2d,p)
RHF Energy -310.315734732 Hartree
MP2 Energy -311.49640654926 Hartree
ZPE 0.195052 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -311.292114 Hartree
Enthalpy -311.291170 Hartree
Free Energy -311.334698 Hartree
Cv 33.844 cal/mol-K
Entropy 91.612 cal/mol-K
Dipole Moment 1.6716 Debye
Server batch (154363)
CPU time 104581.3 sec

Geometry Sequence Energies

Step Energy  
0 -310.309614097  
1 -310.315736430  
2 -310.316024628  
3 -310.315800235  
4 -310.315688080  
5 -310.315650074  
6 -310.315680602  
7 -310.315734732  
8 -310.315734732  
9 -310.315734732  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.37683 0.14599533388
b 1.43268 0.04778906079
c 1.32267 0.04411952218

Partial Charges

Atom Symbol Charge
1 C -0.566968  
2 C 0.259054  
3 C -0.234354  
4 C 0.427375  
5 C -0.603736  
6 H 0.116463  
7 H 0.115818  
8 H 0.117146  
9 C -0.533064  
10 H 0.113395  
11 H 0.114685  
12 H 0.123711  
13 H 0.098364  
14 H 0.121173  
15 H 0.107657  
16 H 0.075836  
17 O -0.487403  
18 H 0.269167  
19 H 0.135143  
20 H 0.104794  
21 H 0.125745  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 59.0318 0.6594
2 A 120.8536 2.8755
3 A 170.4303 0.9453
4 A 241.3544 0.0692
5 A 255.8076 0.1418
6 A 262.7721 2.5742
7 A 293.3538 102.3227
8 A 311.0827 2.3551
9 A 347.8919 1.9867
10 A 405.8369 3.9790
11 A 437.2976 2.8718
12 A 488.9675 3.2101
13 A 502.0087 8.7143
14 A 828.2064 0.1894
15 A 845.3310 13.4986
16 A 895.3348 1.4212
17 A 937.2485 1.9960
18 A 948.0951 12.1507
19 A 979.2318 0.1361
20 A 1002.8016 2.9123
21 A 1045.1867 8.6342
22 A 1092.9986 3.5377
23 A 1114.0466 62.7081
24 A 1170.1735 2.0483
25 A 1189.0278 17.3628
26 A 1208.1614 4.0913
27 A 1246.0860 13.9123
28 A 1312.1721 11.6802
29 A 1321.6742 10.2046
30 A 1372.8909 2.3916
31 A 1384.9229 1.1896
32 A 1398.6564 6.5958
33 A 1416.4441 7.7137
34 A 1425.2810 12.7116
35 A 1432.4626 10.5480
36 A 1442.6822 9.3635
37 A 1488.6752 1.2931
38 A 1513.2567 0.7481
39 A 1518.2551 2.6769
40 A 1520.4903 8.1226
41 A 1523.2141 4.3591
42 A 1528.7440 3.2450
43 A 1539.6531 16.2065
44 A 3035.8650 14.2291
45 A 3039.4848 21.6155
46 A 3048.1962 33.3502
47 A 3050.0640 28.6839
48 A 3056.9366 20.0379
49 A 3080.9809 2.3339
50 A 3097.6394 22.2428
51 A 3127.1735 6.1783
52 A 3132.9376 50.6267
53 A 3138.8663 22.4490
54 A 3140.3001 31.6541
55 A 3148.3927 27.1745
56 A 3155.5738 20.0211
57 A 3827.3301 28.5395
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

GARBAGE IN, GARBAGE OUT