WebMO Job Summary

556583: C14H15N3 butter yellow C1, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C14H15N3
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -706.732507482 Hartree
ZPE 0.264601 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -706.452506 Hartree
Enthalpy -706.451561 Hartree
Free Energy -706.513216 Hartree
Cv 58.223 cal/mol-K
Entropy 129.764 cal/mol-K
Dipole Moment 4.1051 Debye
Server batch (569646)
CPU time 17042.5 sec

Geometry Sequence Energies

Step Energy  
0 -706.726802137  
1 -706.728358164  
2 -706.728731932  
3 -706.683901105  
4 -706.729543543  
5 -706.730211093  
6 -706.730972366  
7 -706.731473824  
8 -706.732088847  
9 -706.732323555  
10 -706.732392745  
11 -706.732413012  
12 -706.732438303  
13 -706.732463588  
14 -706.732483152  
15 -706.732493464  
16 -706.732498420  
17 -706.732500721  
18 -706.732502563  
19 -706.732503392  
20 -706.732504815  
21 -706.732506084  
22 -706.732507094  
23 -706.732507445  
24 -706.732507463  
25 -706.732507482  
26 -706.732507482  
27 -706.732507482  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.06067 0.06873655241
b 0.15725 0.00524529540
c 0.14637 0.00488237766

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 19.2558 4.1931
2 A 26.4892 0.0580
3 A 45.7244 0.2773
4 A 64.2503 1.8875
5 A 70.1751 0.0143
6 A 97.6245 0.3956
7 A 158.2900 0.1833
8 A 182.3241 0.9648
9 A 207.6463 0.0842
10 A 227.6400 0.1654
11 A 252.7405 2.9362
12 A 284.5412 1.7074
13 A 308.9816 0.2841
14 A 398.0124 0.1220
15 A 414.5586 4.6858
16 A 421.6257 0.0081
17 A 441.9968 0.0262
18 A 472.3240 4.0293
19 A 512.4258 0.2230
20 A 532.9093 27.7725
21 A 544.0477 11.1095
22 A 561.4046 11.0536
23 A 629.2990 0.3044
24 A 640.9434 5.1158
25 A 654.4207 1.1722
26 A 703.6398 21.8428
27 A 741.8264 7.9948
28 A 750.3895 1.0855
29 A 789.2852 20.9254
30 A 815.1512 2.0881
31 A 840.9551 53.3995
32 A 846.8303 3.6182
33 A 863.4649 0.0151
34 A 941.0661 0.3621
35 A 944.1692 4.1091
36 A 965.3164 0.6819
37 A 970.8470 33.1254
38 A 981.2003 0.0018
39 A 988.5357 1.1877
40 A 1002.2938 0.6901
41 A 1017.0326 0.1907
42 A 1021.0182 0.1841
43 A 1048.5597 5.8785
44 A 1092.0947 29.2379
45 A 1105.2821 6.3823
46 A 1148.6796 8.8075
47 A 1152.8883 4.0182
48 A 1159.0196 0.0382
49 A 1174.0983 100.3194
50 A 1187.9414 129.9920
51 A 1190.2573 71.1629
52 A 1209.0426 34.0589
53 A 1230.6131 4.5741
54 A 1284.7699 41.2947
55 A 1292.2885 37.5162
56 A 1344.1924 1.1495
57 A 1353.0055 38.9818
58 A 1368.1875 2.7064
59 A 1384.1514 60.1884
60 A 1401.8872 467.0227
61 A 1467.4214 19.9191
62 A 1482.0654 78.6169
63 A 1495.3479 2.2729
64 A 1509.3344 0.1755
65 A 1513.1862 23.8163
66 A 1517.8906 10.6469
67 A 1520.2453 79.9270
68 A 1539.0765 11.3335
69 A 1547.3032 4.3824
70 A 1559.5115 12.1905
71 A 1572.2880 294.1998
72 A 1608.5189 23.5759
73 A 1640.6092 4.8270
74 A 1657.1779 3.2503
75 A 1669.9852 444.7753
76 A 3012.7849 86.3139
77 A 3020.5261 120.2018
78 A 3060.6125 14.5882
79 A 3062.6363 63.5952
80 A 3146.6514 1.8654
81 A 3159.9752 48.5589
82 A 3179.6767 3.7501
83 A 3189.8194 16.6804
84 A 3202.5035 40.9827
85 A 3203.7654 5.4843
86 A 3213.0578 25.0223
87 A 3218.4773 7.0596
88 A 3231.2412 5.1190
89 A 3232.0669 17.1848
90 A 3233.2041 16.5858
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

DESK: A WASTEBASKET WITH DRAWERS.