WebMO Job Summary

152941: C5H9OCl eq C1, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C5H9ClO
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -731.368902598 Hartree
ZPE 0.137749 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -731.224620 Hartree
Enthalpy -731.223675 Hartree
Free Energy -731.262073 Hartree
Cv 24.756 cal/mol-K
Entropy 80.814 cal/mol-K
Dipole Moment 3.4767 Debye
Server batch (155384)
CPU time 1132.4 sec

Geometry Sequence Energies

Step Energy  
0 -730.602665225  
1 -730.934838735  
2 -731.218110522  
3 -731.214956835  
4 -731.260789516  
5 -731.321700436  
6 -731.353732847  
7 -731.364341635  
8 -731.368187751  
9 -731.368806613  
10 -731.368884333  
11 -731.368899963  
12 -731.368902598  
13 -731.368902598  
14 -731.368902598  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.52750 0.15102114410
b 1.45400 0.04850021944
c 1.17126 0.03906902821

Partial Charges

Atom Symbol Charge
1 C -0.259027  
2 C 0.018084  
3 O -0.441835  
4 C -0.040679  
5 C -0.273316  
6 C -0.283344  
7 H 0.150892  
8 H 0.137438  
9 H 0.151594  
10 H 0.140737  
11 H 0.127295  
12 H 0.159643  
13 H 0.161943  
14 Cl -0.068640  
15 H 0.164692  
16 H 0.154523  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 131.0927 0.0950
2 A 235.3292 2.7892
3 A 264.6773 0.7455
4 A 331.0430 0.2629
5 A 353.6013 8.3995
6 A 453.4500 2.3428
7 A 484.7805 6.5994
8 A 544.8655 5.2232
9 A 782.9523 41.5343
10 A 839.9938 7.8983
11 A 853.8184 4.4015
12 A 889.4624 25.5870
13 A 919.6955 29.1953
14 A 943.8452 3.4598
15 A 1018.9283 55.8716
16 A 1063.4761 22.9204
17 A 1077.4776 15.1040
18 A 1112.9857 125.2039
19 A 1149.8330 3.8215
20 A 1207.8151 18.1412
21 A 1239.3522 28.7343
22 A 1285.8055 37.1381
23 A 1298.1418 6.6568
24 A 1330.1772 12.1407
25 A 1370.4443 14.2302
26 A 1384.2983 14.9243
27 A 1397.1357 3.4054
28 A 1405.9138 6.5640
29 A 1433.1305 8.1122
30 A 1504.0041 1.7462
31 A 1511.4152 6.3899
32 A 1520.4478 4.1962
33 A 1531.8678 3.0429
34 A 2989.0228 46.3085
35 A 3024.8889 21.0159
36 A 3033.2462 41.7294
37 A 3049.9062 23.2421
38 A 3068.5162 10.7167
39 A 3088.4677 29.0502
40 A 3095.6849 48.8825
41 A 3118.9582 27.6753
42 A 3124.9455 33.4650
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU