WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C19H17P
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-1075.55052433 Hartree
ZPE	0.299813 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-1075.233149 Hartree
Enthalpy	-1075.232205 Hartree
Free Energy	-1075.297699 Hartree
Cv	69.739 cal/mol-K
Entropy	137.844 cal/mol-K
Dipole Moment	2.7569 Debye
Server	default (2765455)
CPU time	35048.7 sec

Step	Energy
0	-1075.39412133
1	-1075.49618002
2	-1075.52094780
3	-1075.52804790
4	-1075.53425203
5	-1075.53854783
6	-1075.54218581
7	-1075.54498400
8	-1075.54715616
9	-1075.54867677
10	-1075.54912358
11	-1075.54932510
12	-1075.54949941
13	-1075.54959057
14	-1075.54965366
15	-1075.54978243
16	-1075.54985719
17	-1075.54985174
18	-1075.54995007
19	-1075.55007883
20	-1075.54981709
21	-1075.55016466
22	-1075.54996675
23	-1075.55022974
24	-1075.51586634
25	-1075.54923363
26	-1075.55032370
27	-1075.55019501
28	-1075.55041965
29	-1075.55044025
30	-1075.55044991
31	-1075.55046058
32	-1075.55047444
33	-1075.55048749
34	-1075.55050464
35	-1075.55052273
36	-1075.55052373
37	-1075.55052421
38	-1075.55052433
39	-1075.55052433
40	-1075.55052433
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.33156	0.01105965114
b	0.31773	0.01059833200
c	0.20174	0.00672932206

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	25.9118	0.0194
2	A	34.1129	0.0043
3	A	45.6902	0.2029
4	A	55.0651	0.1849
5	A	66.7465	0.0350
6	A	75.2251	0.3826
7	A	146.1842	1.0269
8	A	183.6391	4.5276
9	A	193.3454	0.4112
10	A	222.6025	0.6243
11	A	236.9137	0.8768
12	A	242.2625	1.0202
13	A	261.6382	3.5841
14	A	272.8453	1.6099
15	A	371.1811	15.7298
16	A	406.0603	3.1177
17	A	411.4478	1.7832
18	A	414.5448	3.1189
19	A	428.6141	7.4970
20	A	438.8186	18.2720
21	A	463.9332	161.6515
22	A	470.5742	23.3459
23	A	513.6270	32.5385
24	A	518.4908	50.8413
25	A	524.4337	30.3540
26	A	631.7573	0.1539
27	A	632.5220	0.0752
28	A	633.1272	0.1184
29	A	686.4342	3.0457
30	A	706.8792	16.7965
31	A	709.3624	11.2067
32	A	709.9327	38.7658
33	A	713.9225	7.4859
34	A	715.6326	26.8766
35	A	760.6517	27.1380
36	A	762.4444	8.6708
37	A	768.1052	29.4316
38	A	864.5758	0.1792
39	A	872.1744	0.2871
40	A	875.7873	0.1265
41	A	890.0589	65.1688
42	A	937.2555	0.6113
43	A	940.4986	0.1436
44	A	953.2371	0.4565
45	A	973.4594	66.0536
46	A	976.0349	1.9057
47	A	982.5276	2.9804
48	A	993.2417	0.5138
49	A	1001.0127	0.0901
50	A	1004.2946	0.3769
51	A	1013.6939	0.1337
52	A	1015.1897	3.5131
53	A	1016.1126	1.9083
54	A	1017.5986	0.8467
55	A	1051.5477	0.8849
56	A	1055.0221	0.5728
57	A	1055.4206	1.0462
58	A	1100.6656	52.4604
59	A	1107.7001	8.7760
60	A	1111.1426	1.5079
61	A	1113.1681	8.3222
62	A	1116.5455	38.9642
63	A	1130.1162	24.8133
64	A	1193.3388	0.0077
65	A	1194.2349	0.2241
66	A	1195.3466	0.1625
67	A	1214.2105	7.2403
68	A	1217.7709	9.1271
69	A	1222.1349	4.1342
70	A	1327.6431	3.5568
71	A	1332.9215	3.0980
72	A	1335.5393	4.2959
73	A	1362.4040	1.9925
74	A	1364.6340	2.5897
75	A	1368.8728	1.1453
76	A	1410.5735	8.9090
77	A	1479.2492	15.6998
78	A	1482.6571	5.5346
79	A	1483.7265	27.0707
80	A	1528.6081	2.2718
81	A	1529.6976	7.4873
82	A	1535.3254	5.3744
83	A	1630.6327	0.1775
84	A	1632.2672	0.3491
85	A	1633.4455	0.5467
86	A	1645.8593	0.2394
87	A	1648.3788	0.3855
88	A	1650.1326	0.2260
89	A	3158.5044	1.2389
90	A	3174.3350	0.1599
91	A	3179.6049	2.7856
92	A	3181.5606	0.2018
93	A	3182.0734	0.1153
94	A	3188.2976	2.2245
95	A	3191.3723	6.4893
96	A	3192.4294	16.5438
97	A	3196.0115	37.3508
98	A	3200.8219	19.9715
99	A	3203.7455	20.4201
100	A	3206.3167	39.0010
101	A	3208.3827	20.0709
102	A	3212.0239	21.3987
103	A	3213.6161	16.1566
104	A	3221.3655	9.6339
105	A	3249.6545	6.2753
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

THE DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE.