WebMO Job Summary

611647: C6H13(+1) secondary cation isomer 2, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C6H13(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -236.168912657 Hartree
ZPE 0.176738 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -235.983840 Hartree
Enthalpy -235.982896 Hartree
Free Energy -236.024241 Hartree
Cv 29.991 cal/mol-K
Entropy 87.018 cal/mol-K
Dipole Moment 2.6756 Debye
Server batch (624929)
CPU time 5162.3 sec

Geometry Sequence Energies

Step Energy  
0 -236.146095550  
1 -236.161315784  
2 -236.163637701  
3 -236.163362526  
4 -236.164800533  
5 -236.165597768  
6 -236.166524697  
7 -236.166853945  
8 -236.167064087  
9 -236.167181746  
10 -236.167210463  
11 -236.167218128  
12 -236.167265383  
13 -236.167322836  
14 -236.167372710  
15 -236.167370978  
16 -236.167528937  
17 -236.167404395  
18 -236.167748007  
19 -236.167389618  
20 -236.168023065  
21 -236.152701892  
22 -236.168702856  
23 -236.168467541  
24 -236.168756369  
25 -236.168853281  
26 -236.168525611  
27 -236.168902370  
28 -236.168908625  
29 -236.168909132  
30 -236.168909908  
31 -236.168911354  
32 -236.168912194  
33 -236.168912657  
34 -236.168912657  
35 -236.168912657  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.24215 0.17485930216
b 2.23915 0.07469000438
c 1.89181 0.06310398909

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 52.2101 0.1036
2 A 139.6544 13.3711
3 A 184.0043 2.7314
4 A 251.1963 1.4118
5 A 258.9264 0.4142
6 A 275.0652 2.4114
7 A 356.2260 1.1108
8 A 363.3629 5.1330
9 A 414.3676 7.8657
10 A 455.4671 12.9913
11 A 540.3478 99.5216
12 A 808.3429 32.9140
13 A 852.1122 2.8726
14 A 935.7355 9.9551
15 A 948.1141 1.7827
16 A 968.4295 2.8121
17 A 972.2628 0.9593
18 A 1032.9743 1.0090
19 A 1038.4231 99.1750
20 A 1084.9775 12.3619
21 A 1173.8933 1.1994
22 A 1183.7833 1.1833
23 A 1220.4899 15.7783
24 A 1242.8467 0.6316
25 A 1300.9891 6.1352
26 A 1317.3094 2.5349
27 A 1357.7730 13.7657
28 A 1394.6170 41.5877
29 A 1427.3147 19.2107
30 A 1433.0487 29.7803
31 A 1451.4705 1.4234
32 A 1474.1369 28.1731
33 A 1506.0800 0.1692
34 A 1510.3077 6.3424
35 A 1516.9969 21.2336
36 A 1522.2501 9.8169
37 A 1526.7242 11.8459
38 A 1577.9105 29.8859
39 A 2980.5661 20.7053
40 A 2990.8194 43.0429
41 A 3064.0656 4.2203
42 A 3067.1348 0.5047
43 A 3102.3279 2.4715
44 A 3137.7421 6.3398
45 A 3139.2984 1.2474
46 A 3147.4406 2.2159
47 A 3149.2989 2.1623
48 A 3153.1710 8.5841
49 A 3166.9890 0.3992
50 A 3181.5826 3.1230
51 A 3228.3222 1.1363
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

SCIENCE IS LONG AND LIFE IS SHORT. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN