WebMO Job Summary

417777: C9H13N (R)-ethylmethylphenylamine, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C9H13N
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -405.530488905 Hartree
ZPE 0.203027 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -405.317627 Hartree
Enthalpy -405.316683 Hartree
Free Energy -405.362882 Hartree
Cv 37.458 cal/mol-K
Entropy 97.235 cal/mol-K
Dipole Moment 1.8587 Debye
Server batch (428943)
CPU time 5957.9 sec

Geometry Sequence Energies

Step Energy  
0 -405.495082848  
1 -405.522901858  
2 -405.526658644  
3 -405.528265654  
4 -405.529410335  
5 -405.529834959  
6 -405.530012022  
7 -405.530120347  
8 -405.530140413  
9 -405.530146653  
10 -405.530154407  
11 -405.530157238  
12 -405.530185877  
13 -405.464806202  
14 -405.530322011  
15 -405.530367010  
16 -405.530406219  
17 -405.530468385  
18 -405.530482936  
19 -405.530487732  
20 -405.530488724  
21 -405.530488905  
22 -405.530488905  
23 -405.530488905  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.50773 0.08364886885
b 0.93904 0.03132300280
c 0.73821 0.02462403507

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 42.1955 0.6308
2 A 91.8644 0.0912
3 A 109.3982 3.5897
4 A 186.8842 0.7894
5 A 222.4395 0.0444
6 A 246.9115 0.0727
7 A 290.1533 0.9041
8 A 392.7017 8.8732
9 A 412.1903 0.3291
10 A 424.5859 0.1746
11 A 491.2545 4.5084
12 A 532.6354 4.6305
13 A 553.0553 0.0914
14 A 633.8360 0.0470
15 A 704.5428 15.2053
16 A 741.5865 1.7954
17 A 763.0744 49.8541
18 A 802.3134 7.5658
19 A 817.6375 0.0884
20 A 868.8140 6.6726
21 A 906.7845 2.9947
22 A 947.8405 0.0077
23 A 974.9478 0.1354
24 A 999.9554 2.0525
25 A 1009.6522 20.1756
26 A 1067.1425 8.0860
27 A 1096.4410 16.9649
28 A 1114.3034 23.9017
29 A 1125.3327 3.2522
30 A 1153.7107 13.8010
31 A 1194.6840 2.0396
32 A 1197.1920 13.0424
33 A 1232.5409 11.3515
34 A 1263.9196 38.3289
35 A 1317.0758 57.5617
36 A 1362.7829 13.7858
37 A 1382.1700 3.9107
38 A 1401.6249 81.0745
39 A 1414.7316 44.3694
40 A 1434.9866 15.6920
41 A 1490.6217 3.8075
42 A 1507.0143 1.9048
43 A 1515.4595 8.2581
44 A 1521.9976 7.3915
45 A 1527.4936 0.9321
46 A 1544.5264 13.2748
47 A 1555.3238 2.1971
48 A 1559.6995 142.5227
49 A 1630.0040 10.5054
50 A 1668.0871 129.4064
51 A 2996.3715 69.5513
52 A 3050.1464 23.9657
53 A 3061.5408 31.8420
54 A 3066.9233 49.0568
55 A 3092.4775 8.2821
56 A 3116.6473 42.2945
57 A 3131.9867 18.4524
58 A 3137.4685 44.5122
59 A 3176.2599 5.6981
60 A 3182.4551 21.8868
61 A 3206.5102 36.5895
62 A 3224.2275 19.9393
63 A 3229.5513 10.5367
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF.