WebMO Job Summary

597639: C6H12, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C6H12
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -235.870052547 Hartree
ZPE 0.171125 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -235.692939 Hartree
Enthalpy -235.691994 Hartree
Free Energy -235.728311 Hartree
Cv 22.906 cal/mol-K
Entropy 76.435 cal/mol-K
Dipole Moment 0.0001 Debye
Server short (2336281)
CPU time 366.8 sec

Geometry Sequence Energies

Step Energy  
0 -235.867276049  
1 -235.870029088  
2 -235.870050766  
3 -235.870052547  
4 -235.870052547  
5 -235.870052547  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.36111 0.14547097112
b 4.14063 0.13811654995
c 2.51701 0.08395841633

Partial Charges

Atom Symbol Charge
1 C -0.257227  
2 C -0.262183  
3 C -0.262191  
4 C -0.257227  
5 C -0.262178  
6 C -0.262185  
7 H 0.130639  
8 H 0.129904  
9 H 0.129896  
10 H 0.130642  
11 H 0.130255  
12 H 0.130253  
13 H 0.130643  
14 H 0.129906  
15 H 0.129898  
16 H 0.130647  
17 H 0.130253  
18 H 0.130254  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 100.4313 0.0183
2 A 241.9825 0.0446
3 A 274.0302 0.0000
4 A 430.6691 0.3579
5 A 467.9653 0.0000
6 A 559.1145 0.7837
7 A 775.3332 1.3357
8 A 785.4722 1.8230
9 A 810.2677 0.0000
10 A 866.2698 0.7396
11 A 876.3969 1.1805
12 A 910.6080 0.0184
13 A 951.4314 0.0000
14 A 1024.8680 1.1372
15 A 1035.3702 0.0000
16 A 1064.0333 0.2024
17 A 1107.9920 0.0055
18 A 1124.1713 0.0570
19 A 1163.0372 0.1081
20 A 1186.7991 2.3750
21 A 1270.1103 0.2914
22 A 1281.5367 0.0000
23 A 1310.8072 0.0000
24 A 1322.9349 1.0256
25 A 1355.6067 0.2295
26 A 1375.4132 0.0140
27 A 1391.1760 1.6851
28 A 1399.2597 3.8771
29 A 1399.8688 2.4064
30 A 1400.4119 0.0000
31 A 1517.3953 0.0039
32 A 1517.4969 0.0000
33 A 1526.7989 1.1981
34 A 1532.0239 1.8817
35 A 1534.6036 7.5813
36 A 1550.7446 0.0000
37 A 3022.6815 22.9402
38 A 3031.3646 7.6741
39 A 3031.8236 0.0002
40 A 3037.5777 54.9098
41 A 3042.6677 72.2433
42 A 3043.1503 0.0002
43 A 3063.0607 10.9328
44 A 3065.9841 51.3442
45 A 3075.9550 69.1118
46 A 3080.1969 0.0001
47 A 3085.5005 74.7384
48 A 3092.7174 131.1971
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IN THE WOODS WE RETURN TO REASON AND FAITH. -- EMERSON