WebMO Job Summary

262159: C5H10 1-pentene C1 (H2O,95C), Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) temperature=368.0
Method B3LYP
Stoichiometry C5H10
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -196.6004087 Hartree
ZPE 0.136027 Hartree
Conditions 368.000K, 1.00000 atm
Internal Energy -196.454994 Hartree
Enthalpy -196.453828 Hartree
Free Energy -196.503320 Hartree
Cv 27.687 cal/mol-K
Entropy 84.393 cal/mol-K
Dipole Moment 0.5980 Debye
Server class (263104)
CPU time 1317.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -196.600401154  
1 -196.600408700  
2 -196.600408700  
3 -196.600408700  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 18.45071 0.61544943869
b 2.10941 0.07036234381
c 2.07538 0.06922722519

Partial Charges

Atom Symbol Charge
1 C -0.518959  
2 C -0.060224  
3 C -0.252914  
4 C 0.134872  
5 C -0.381814  
6 H 0.104731  
7 H 0.100116  
8 H 0.094095  
9 H 0.115354  
10 H 0.100707  
11 H 0.104682  
12 H 0.103722  
13 H 0.118880  
14 H 0.118572  
15 H 0.118179  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 94.0459 0.0706
2 A 100.6528 0.0785
3 A 230.1996 0.1490
4 A 245.8735 0.0341
5 A 383.0039 0.3577
6 A 435.9382 2.2673
7 A 642.9539 17.7138
8 A 750.0128 5.3692
9 A 877.2291 0.4141
10 A 887.9792 12.9500
11 A 940.7423 73.4976
12 A 949.4462 1.1773
13 A 1024.3108 10.2253
14 A 1032.6839 9.4718
15 A 1048.7454 13.0969
16 A 1111.7905 0.8432
17 A 1194.7095 0.5104
18 A 1266.7068 0.2250
19 A 1300.1832 3.0355
20 A 1320.2134 1.0092
21 A 1329.7923 0.2561
22 A 1376.5783 1.5748
23 A 1406.2753 2.0443
24 A 1451.7578 1.4124
25 A 1472.0248 5.8321
26 A 1484.2093 1.0735
27 A 1488.0830 9.7959
28 A 1501.8719 13.9186
29 A 1690.4580 31.2564
30 A 2990.9697 27.0262
31 A 3010.1978 56.4781
32 A 3015.7926 54.0661
33 A 3027.3242 13.0788
34 A 3046.3070 42.8841
35 A 3073.8211 103.6679
36 A 3079.1511 63.0263
37 A 3108.1258 44.8109
38 A 3119.2547 7.1186
39 A 3199.5094 26.1354
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB.