WebMO Job Summary

Overview

Quantity	Value
Route	#N M062X/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C14H13N
Symmetry	C1
Basis	6-31G(d)
RM062X Energy	-595.802156344 Hartree
ZPE	0.233534 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-595.555995 Hartree
Enthalpy	-595.555051 Hartree
Free Energy	-595.608948 Hartree
Cv	49.026 cal/mol-K
Entropy	113.437 cal/mol-K
Dipole Moment	1.2375 Debye
Server	batch (203304)
CPU time	5784.1 sec

Geometry Sequence Energies

Step	Energy
0	-595.800985268
1	-595.802143539
2	-595.802149769
3	-595.802150718
4	-595.802151678
5	-595.802153352
6	-595.802155053
7	-595.802156231
8	-595.802156250
9	-595.802156344
10	-595.802156344
11	-595.802156344
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.545971
2	C	0.121466
3	C	-0.207992
4	C	-0.165084
5	C	0.223826
6	C	-0.173025
7	C	-0.214346
8	H	0.155356
9	H	0.161601
10	N	-0.471359
11	C	0.049094
12	C	0.068958
13	C	-0.173368
14	C	-0.167775
15	C	-0.155791
16	C	-0.169222
17	C	-0.199276
18	H	0.164069
19	H	0.167591
20	H	0.167506
21	H	0.168864
22	H	0.195521
23	H	0.145711
24	H	0.170488
25	H	0.156449
26	H	0.174239
27	H	0.169790
28	H	0.182679

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	40.0092	0.1833
2	A	49.1843	0.6547
3	A	62.8305	0.3361
4	A	104.8185	0.4121
5	A	124.1176	0.7587
6	A	164.6501	3.0675
7	A	202.1541	0.7589
8	A	276.1079	8.1344
9	A	293.5835	2.0761
10	A	341.3257	1.9932
11	A	383.6017	4.5210
12	A	417.5369	0.1077
13	A	425.4244	1.3480
14	A	473.0019	4.9744
15	A	501.5202	3.4146
16	A	526.7381	2.1149
17	A	554.0369	13.0066
18	A	630.4641	0.2026
19	A	637.7488	7.2538
20	A	655.9832	0.1747
21	A	711.9113	23.9087
22	A	731.0163	6.6986
23	A	783.1336	21.4864
24	A	784.6545	6.9065
25	A	845.7619	36.5427
26	A	863.9301	7.3868
27	A	867.6237	1.3517
28	A	880.3289	0.0092
29	A	911.1433	19.7524
30	A	952.0087	1.2140
31	A	976.2781	1.8191
32	A	989.0467	0.6008
33	A	1003.8867	0.1617
34	A	1019.2734	1.6107
35	A	1021.4405	0.2781
36	A	1024.4478	0.3945
37	A	1036.8819	5.0699
38	A	1040.7510	3.9009
39	A	1068.8435	2.4618
40	A	1078.4252	10.5186
41	A	1119.7037	4.9964
42	A	1143.1987	7.8794
43	A	1189.2732	0.2988
44	A	1202.1250	4.2078
45	A	1204.9462	11.2642
46	A	1243.7112	48.5585
47	A	1259.7320	0.2222
48	A	1293.5816	3.9861
49	A	1330.2280	0.7516
50	A	1342.6103	10.5577
51	A	1350.2379	6.4474
52	A	1368.5952	1.3480
53	A	1422.1015	8.6714
54	A	1444.0496	0.6597
55	A	1473.2762	0.8351
56	A	1512.6746	10.7049
57	A	1518.7882	5.8813
58	A	1529.2101	7.4355
59	A	1558.1231	1.1334
60	A	1574.8400	67.5469
61	A	1664.4302	2.1245
62	A	1679.0411	14.6748
63	A	1702.9898	7.2942
64	A	1710.3516	8.3250
65	A	1761.0935	143.2188
66	A	3073.6555	36.5530
67	A	3081.1210	32.3453
68	A	3147.4675	14.4732
69	A	3166.1796	12.1860
70	A	3198.8775	16.0818
71	A	3205.3316	6.0254
72	A	3206.3584	9.4787
73	A	3216.7603	0.1860
74	A	3221.7663	10.8283
75	A	3226.2288	12.6086
76	A	3234.8241	6.2575
77	A	3234.9674	8.0341
78	A	3241.3481	14.3012
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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