WebMO Job Summary

556340: C8H17O(+1) tertiary cation, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry C8H17O(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -390.112231336 Hartree
ZPE 0.235478 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -389.864263 Hartree
Enthalpy -389.863319 Hartree
Free Energy -389.915261 Hartree
Cv 45.264 cal/mol-K
Entropy 109.321 cal/mol-K
Dipole Moment 7.8607 Debye
Server batch (569403)
CPU time 10857.1 sec

Geometry Sequence Energies

Step Energy  
0 -390.082089468  
1 -390.104408172  
2 -390.108021248  
3 -390.108889220  
4 -390.108871003  
5 -390.108758750  
6 -390.109018460  
7 -390.109115027  
8 -390.109126924  
9 -390.109420718  
10 -390.108980304  
11 -390.097378552  
12 -390.110261006  
13 -390.107117198  
14 -390.110584454  
15 -390.111505306  
16 -390.111234529  
17 -390.112023889  
18 -390.112175821  
19 -390.112212906  
20 -390.112225782  
21 -390.112229924  
22 -390.112231106  
23 -390.112231336  
24 -390.112231336  
25 -390.112231336  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.97215 0.09914025255
b 0.76279 0.02544393562
c 0.70272 0.02344021610

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 28.7284 1.6735
2 A 59.3965 1.1566
3 A 91.5152 5.0250
4 A 113.1308 2.9931
5 A 129.9652 8.3854
6 A 191.2451 20.2696
7 A 228.1681 4.4328
8 A 239.4655 20.1881
9 A 256.0217 40.6467
10 A 267.4038 93.0676
11 A 304.0267 13.9331
12 A 344.6840 7.3462
13 A 395.4316 0.1264
14 A 403.9840 5.0050
15 A 433.5699 10.7845
16 A 457.0770 10.8541
17 A 515.9968 4.3059
18 A 531.8331 7.8381
19 A 653.6552 9.4941
20 A 768.9772 9.3031
21 A 798.9609 13.3301
22 A 831.2799 4.2254
23 A 879.1800 16.0326
24 A 927.3422 21.5867
25 A 943.7127 13.6350
26 A 969.8048 24.8956
27 A 993.3950 27.7097
28 A 1012.5374 26.0175
29 A 1031.8130 17.8813
30 A 1063.5007 68.9867
31 A 1075.4237 18.7608
32 A 1142.6784 56.9515
33 A 1174.3005 53.3049
34 A 1189.8371 32.3715
35 A 1216.0537 45.5915
36 A 1254.7680 39.0797
37 A 1313.9843 236.9081
38 A 1326.3708 32.4141
39 A 1348.1013 97.4202
40 A 1362.4193 48.8282
41 A 1368.9655 44.0475
42 A 1392.0613 91.6229
43 A 1400.6446 30.8091
44 A 1426.9121 11.5961
45 A 1440.9319 3.3909
46 A 1444.0433 4.6106
47 A 1455.6752 23.6704
48 A 1468.9521 52.0309
49 A 1500.7586 4.7452
50 A 1505.1740 10.8177
51 A 1510.5422 9.1866
52 A 1513.1298 3.5484
53 A 1518.7648 17.3200
54 A 1524.6668 5.0071
55 A 1530.9019 13.6242
56 A 2910.2041 206.9298
57 A 3005.0263 57.3011
58 A 3030.6552 34.2874
59 A 3048.4295 25.2586
60 A 3053.9615 26.8481
61 A 3065.6403 5.7483
62 A 3073.9564 15.9258
63 A 3079.6621 8.6053
64 A 3097.9167 3.9931
65 A 3114.1932 6.9541
66 A 3118.5142 14.6617
67 A 3120.0519 68.6075
68 A 3128.8480 44.4136
69 A 3132.3891 50.8242
70 A 3187.6832 5.4136
71 A 3189.9098 9.5016
72 A 3733.8362 43.6268
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT)