WebMO Job Summary

402078: C12H15N, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry C12H15N
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -521.202858026 Hartree
ZPE 0.239403 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -520.950954 Hartree
Enthalpy -520.950010 Hartree
Free Energy -521.001788 Hartree
Cv 49.145 cal/mol-K
Entropy 108.976 cal/mol-K
Dipole Moment 0.6896 Debye
Server batch (413248)
CPU time 46562 sec

Geometry Sequence Energies

Step Energy  
0 -521.177965717  
1 -521.200137034  
2 -521.201479686  
3 -521.202166990  
4 -521.202502541  
5 -521.202721688  
6 -521.202772593  
7 -521.202803517  
8 -521.202816052  
9 -521.202823071  
10 -521.202831992  
11 -521.202849296  
12 -521.202853785  
13 -521.202853113  
14 -521.202856719  
15 -521.202857980  
16 -521.202858022  
17 -521.202858026  
18 -521.202858026  
19 -521.202858026  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.21902 0.04066213033
b 0.79288 0.02644762998
c 0.53768 0.01793507427

Partial Charges

Atom Symbol Charge
1 C 0.504921  
2 C 0.322579  
3 C -0.052845  
4 C -0.507987  
5 C -0.057283  
6 C -0.082283  
7 C -0.182073  
8 H 0.084439  
9 H 0.079191  
10 H 0.079598  
11 H 0.071921  
12 N -0.071087  
13 C 0.375219  
14 C -0.596493  
15 H 0.086426  
16 H 0.092733  
17 C -0.376441  
18 H 0.138329  
19 H 0.141975  
20 H 0.129051  
21 C -0.463059  
22 H 0.125666  
23 H 0.124483  
24 H 0.122726  
25 C -0.463454  
26 H 0.122234  
27 H 0.124939  
28 H 0.126575  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 33.8910 0.3941
2 A 85.1086 0.0147
3 A 104.9568 1.7572
4 A 135.1156 0.5323
5 A 199.0493 0.0118
6 A 235.8659 0.0066
7 A 237.6950 0.0196
8 A 269.5283 0.0580
9 A 273.6205 0.0080
10 A 289.9699 0.3341
11 A 317.3568 0.7952
12 A 342.5439 0.7394
13 A 350.4736 0.4747
14 A 466.8237 6.9508
15 A 496.3835 1.7199
16 A 552.5868 6.9596
17 A 559.2910 7.8511
18 A 578.4604 0.0162
19 A 603.4671 1.1387
20 A 651.6677 14.5805
21 A 701.4481 3.3831
22 A 704.5895 2.0479
23 A 745.3194 60.1540
24 A 767.5989 0.2377
25 A 779.7302 0.4838
26 A 791.6063 57.1543
27 A 830.4169 0.3228
28 A 848.5245 0.8825
29 A 932.9133 1.3359
30 A 945.8439 17.2531
31 A 950.5620 0.3305
32 A 965.6968 24.9056
33 A 970.0350 0.0981
34 A 1034.5587 0.0027
35 A 1045.2674 19.5571
36 A 1093.5553 2.4337
37 A 1127.8413 6.0621
38 A 1142.5626 5.2902
39 A 1145.3939 0.2111
40 A 1157.6543 67.2159
41 A 1162.2134 4.1983
42 A 1183.9453 3.3824
43 A 1212.6448 3.3992
44 A 1252.9578 41.2026
45 A 1289.2573 15.7255
46 A 1336.3360 44.3919
47 A 1364.0406 68.4544
48 A 1399.5535 6.9033
49 A 1409.4957 44.9415
50 A 1418.2384 19.0284
51 A 1443.8372 7.0253
52 A 1472.6396 12.2816
53 A 1481.9692 6.5265
54 A 1482.7574 4.6955
55 A 1484.8931 1.9280
56 A 1492.6386 56.8404
57 A 1499.4823 9.3214
58 A 1505.9178 4.4634
59 A 1515.4694 23.7876
60 A 1528.9830 87.9631
61 A 1627.6762 44.2642
62 A 1641.4028 161.4896
63 A 1681.7823 174.5460
64 A 3004.2146 67.4766
65 A 3025.0514 19.0750
66 A 3029.1660 31.4885
67 A 3044.4214 31.1024
68 A 3086.6961 0.2966
69 A 3092.0736 41.4957
70 A 3100.7626 13.6854
71 A 3102.9777 28.1165
72 A 3137.8438 7.5533
73 A 3157.7903 5.9244
74 A 3166.5033 6.3692
75 A 3166.9089 2.2254
76 A 3182.6347 23.2865
77 A 3190.4854 13.0870
78 A 3245.3460 7.2851
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IN-LAWS ARE LIKE SEEDS. YOU DON'T NEED THEM BUT THEY COME WITH THE TOMATO.