WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C₉H₂₁N
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-410.351286794 Hartree
ZPE	0.291250 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-410.046568 Hartree
Enthalpy	-410.045624 Hartree
Free Energy	-410.098132 Hartree
C_v	50.630 cal/mol-K
Entropy	110.512 cal/mol-K
Dipole Moment	0.3084 Debye
Server	batch (390323)
CPU time	9642.5 sec

Geometry Sequence Energies

Step	Energy
0	-410.312338692
1	-410.320693799
2	-410.316866938
3	-410.321690877
4	-410.322135210
5	-410.322935113
6	-410.324639772
7	-410.328261398
8	-410.330919344
9	-410.330776710
10	-410.331965277
11	-410.334192136
12	-410.336199229
13	-410.338708505
14	-410.340999188
15	-410.342620865
16	-410.343272480
17	-410.343851553
18	-410.344542744
19	-410.346384238
20	-410.349308990
21	-410.350265319
22	-410.350762991
23	-410.351144194
24	-410.351272320
25	-410.351299193
26	-410.351268625
27	-410.351314404
28	-410.351287242
29	-410.351327316
30	-410.351287150
31	-410.351265981
32	-410.351336536
33	-410.351285212
34	-410.351298845
35	-410.351286514
36	-410.351286136
37	-410.351286026
38	-410.351287540
39	-410.351293330
40	-410.351290950
41	-410.351286563
42	-410.351286794
43	-410.351286794
44	-410.351286794
Animation speed
Loop

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.16342	0.03880751396
b	1.16229	0.03876982122
c	0.93338	0.03113420552

Partial Charges

Atom	Symbol	Charge
1	C	0.039896
2	N	-0.378398
3	C	0.039978
4	C	-0.447696
5	H	0.135834
6	H	0.140349
7	H	0.146492
8	C	-0.435115
9	H	0.138876
10	H	0.132455
11	H	0.147001
12	H	0.128070
13	C	0.039690
14	C	-0.447435
15	H	0.146586
16	H	0.135719
17	H	0.140242
18	C	-0.435396
19	H	0.147087
20	H	0.138941
21	H	0.132637
22	H	0.128057
23	C	-0.435205
24	H	0.132514
25	H	0.147056
26	H	0.138843
27	C	-0.447678
28	H	0.135770
29	H	0.140264
30	H	0.146504
31	H	0.128060

Vibrational Modes

Mode	Symmetry	Frequency (cm^-1)	IR (Raman) Intensity	Actions
1	A	83.0988	0.0488
2	A	85.9048	0.1558
3	A	87.6660	0.0049
4	A	123.6911	2.3389
5	A	200.6596	0.0371
6	A	201.3460	0.0406
7	A	229.2101	0.0214
8	A	230.8546	0.0294
9	A	233.3595	0.0188
10	A	261.1626	0.1836
11	A	262.8648	0.1958
12	A	267.7183	0.0566
13	A	313.7762	0.0511
14	A	335.9331	0.0936
15	A	339.2769	0.0978
16	A	384.1210	0.0811
17	A	386.2595	0.0797
18	A	455.1753	0.2569
19	A	525.7004	18.3584
20	A	555.2044	3.2220
21	A	558.2777	3.2945
22	A	672.1960	0.5543
23	A	852.1247	0.8839
24	A	852.9800	0.8802
25	A	900.0503	2.1447
26	A	923.4922	0.0760
27	A	924.1818	0.2605
28	A	925.5817	0.0791
29	A	940.2474	1.3269
30	A	943.1838	0.3220
31	A	946.1998	0.0319
32	A	1035.6312	16.3565
33	A	1037.2536	15.8073
34	A	1133.5947	6.6708
35	A	1137.9461	0.3728
36	A	1139.7114	0.3776
37	A	1149.8408	26.2637
38	A	1188.9005	51.1740
39	A	1189.0274	51.4280
40	A	1194.6260	0.0934
41	A	1253.3952	52.0644
42	A	1254.8766	53.7203
43	A	1350.1136	13.1440
44	A	1359.1649	1.1827
45	A	1362.5559	0.5451
46	A	1409.8324	0.1293
47	A	1419.6084	0.0949
48	A	1420.7092	0.4648
49	A	1424.3324	25.4028
50	A	1429.8603	1.7119
51	A	1431.5924	1.6977
52	A	1441.6330	0.1077
53	A	1450.4677	35.1360
54	A	1451.3547	35.2644
55	A	1512.4928	0.3515
56	A	1513.2762	0.0650
57	A	1513.8910	0.1375
58	A	1520.9254	2.3517
59	A	1523.8058	0.1352
60	A	1524.2309	0.1000
61	A	1531.0181	6.1825
62	A	1531.4708	6.5357
63	A	1532.1075	0.4853
64	A	1536.2246	0.6295
65	A	1540.1794	3.5455
66	A	1541.0966	3.6199
67	A	3041.1165	3.2473
68	A	3041.2500	6.0038
69	A	3041.7915	45.1288
70	A	3046.6520	18.6142
71	A	3047.0953	22.4154
72	A	3048.5054	6.1831
73	A	3058.1810	37.3808
74	A	3059.9392	25.7932
75	A	3064.2321	7.7435
76	A	3099.9289	0.1477
77	A	3100.3733	0.0272
78	A	3100.4255	0.0270
79	A	3108.2320	0.5325
80	A	3111.9360	133.8773
81	A	3112.1756	136.5196
82	A	3125.7564	5.4921
83	A	3126.8311	5.8563
84	A	3128.5454	45.7634
85	A	3129.3559	57.9348
86	A	3130.8780	48.3790
87	A	3132.7310	23.1756
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm^-1)

Quote

MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI