WebMO Job Summary

672889: C5H11(+1) UW-Bootcamp tert-butyl cation, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry C5H11(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -196.929603446 Hartree
ZPE 0.144355 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -196.777663 Hartree
Enthalpy -196.776719 Hartree
Free Energy -196.817291 Hartree
Cv 25.631 cal/mol-K
Entropy 85.392 cal/mol-K
Dipole Moment 1.6495 Debye
Server batch (686226)
CPU time 6217.5 sec

Geometry Sequence Energies

Step Energy  
0 -196.926303753  
1 -196.927740942  
2 -196.927937705  
3 -196.928978857  
4 -196.929249930  
5 -196.929445386  
6 -196.929472344  
7 -196.929498493  
8 -196.929530965  
9 -196.929555848  
10 -196.929575522  
11 -196.929590068  
12 -196.929599692  
13 -196.929602968  
14 -196.929603446  
15 -196.929603446  
16 -196.929603446  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 7.87360 0.26263502600
b 3.50205 0.11681581396
c 2.57456 0.08587807769

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 19.6449 0.6255
2 A 81.0981 0.5487
3 A 165.4366 8.3929
4 A 234.3023 2.1228
5 A 262.2380 0.7038
6 A 398.5125 2.0914
7 A 402.3066 2.3617
8 A 494.3673 0.8801
9 A 632.4722 2.9402
10 A 760.8403 3.0757
11 A 808.2847 1.5152
12 A 936.0046 25.3747
13 A 947.6944 10.5988
14 A 988.3902 15.1255
15 A 1023.3381 3.7751
16 A 1072.5589 20.2858
17 A 1120.6779 8.8537
18 A 1217.6622 77.5379
19 A 1254.0272 6.7053
20 A 1284.6453 131.2150
21 A 1328.1464 63.1054
22 A 1339.7997 18.6394
23 A 1366.9821 40.7205
24 A 1419.0083 7.0695
25 A 1425.9403 2.5759
26 A 1437.8317 3.0923
27 A 1447.0369 25.0159
28 A 1489.2921 29.0828
29 A 1493.6734 5.6643
30 A 1504.5579 22.3551
31 A 1508.1821 8.1730
32 A 2923.4257 51.0969
33 A 2967.9523 42.8734
34 A 2981.1316 65.0126
35 A 2992.4661 19.1018
36 A 3017.2032 11.1898
37 A 3029.2184 12.1265
38 A 3047.8611 2.5414
39 A 3110.7736 4.5147
40 A 3126.7764 1.4851
41 A 3148.2474 3.8429
42 A 3154.7178 3.5810
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

READER, WHETHER YOU BE DILETTANTE OR PROFESSOR ... SHOW YOURSELF TO BE MORE HUMAN THAN CRITICAL, AND THEN YOUR PLEASURE WILL INCREASE. -- DOMENICO SCARLATTI (1738)