WebMO Job Summary

199227: C5H12N(+1) N-ethyl-N-methyleneethanaminium, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C5H12N(1+)
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -252.335193531 Hartree
ZPE 0.167333 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -252.160309 Hartree
Enthalpy -252.159365 Hartree
Free Energy -252.198660 Hartree
Cv 27.315 cal/mol-K
Entropy 82.704 cal/mol-K
Dipole Moment 0.6765 Debye
Server class (200290)
CPU time 795.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -252.322351402  
1 -252.333414628  
2 -252.335067227  
3 -252.335187128  
4 -252.335193531  
5 -252.335193531  
6 -252.335193531  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 8.57888 0.28616063450
b 1.95277 0.06513739582
c 1.65662 0.05525889514

Partial Charges

Atom Symbol Charge
1 C -0.015179  
2 C -0.531396  
3 H 0.177259  
4 H 0.155461  
5 H 0.155461  
6 N 0.152691  
7 C -0.015179  
8 C -0.531396  
9 H 0.177259  
10 H 0.155461  
11 H 0.155461  
12 H 0.166237  
13 H 0.166237  
14 C -0.066983  
15 H 0.183066  
16 H 0.183066  
17 H 0.166237  
18 H 0.166237  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A2 70.1971 0.0000
2 B1 77.4555 1.6769
3 A1 241.7750 1.0885
4 B1 293.7665 1.2442
5 A2 294.5071 0.0000
6 B2 377.0962 2.3618
7 A1 406.3688 0.1630
8 B1 436.1091 11.5671
9 B2 556.2265 0.0356
10 A2 674.2620 0.0000
11 A1 770.0205 0.8955
12 A2 817.2954 0.0000
13 B1 823.5457 3.7204
14 B2 870.4403 15.4148
15 B2 1003.4167 25.4627
16 A1 1022.2794 1.9724
17 B2 1087.1766 0.4749
18 B1 1099.1032 22.4527
19 A1 1135.3145 0.5698
20 A2 1146.7607 0.0000
21 B1 1175.0922 2.5013
22 B2 1273.4810 0.4328
23 A2 1305.6204 0.0000
24 B1 1352.5403 9.4330
25 B2 1384.4616 15.9817
26 A1 1391.8726 12.1488
27 A1 1424.7007 0.1865
28 B2 1428.9463 17.5556
29 B2 1475.3000 0.8194
30 A1 1477.4193 1.8580
31 A1 1497.7104 47.1029
32 A2 1499.0558 0.0000
33 B1 1499.2082 29.7026
34 B2 1504.2091 6.0933
35 A1 1512.6779 10.9038
36 A1 1749.5465 6.1098
37 B2 3041.6756 0.7758
38 A1 3042.2577 5.4075
39 B2 3055.0234 6.5549
40 A1 3064.5593 0.4006
41 A2 3088.9521 0.0000
42 B1 3095.9287 1.9957
43 A2 3115.9666 0.0000
44 B2 3116.0487 0.1710
45 A1 3116.0520 1.6814
46 B1 3117.9298 8.0155
47 A1 3166.3352 4.6132
48 B2 3274.8466 10.4018
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726)