WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C17H18F3NO
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-1088.14219133 Hartree
ZPE	0.322329 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-1087.799517 Hartree
Enthalpy	-1087.798573 Hartree
Free Energy	-1087.872507 Hartree
Cv	76.434 cal/mol-K
Entropy	155.607 cal/mol-K
Dipole Moment	4.5907 Debye
Server	batch (390239)
CPU time	17482.9 sec

Geometry Sequence Energies

Step	Energy
0	-1088.09081703
1	-1088.13175770
2	-1088.13758873
3	-1088.13814826
4	-1088.13836660
5	-1088.13844870
6	-1088.13864393
7	-1088.13913384
8	-1088.12799727
9	-1088.13969249
10	-1088.13987152
11	-1088.13707505
12	-1088.14136561
13	-1088.14188600
14	-1088.14206443
15	-1088.14214239
16	-1088.14217013
17	-1088.14218323
18	-1088.14218767
19	-1088.14219030
20	-1088.14219112
21	-1088.14219133
22	-1088.14219133
23	-1088.14219133
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	0.778211
2	C	-0.009180
3	C	-0.174393
4	C	-0.184309
5	C	0.389692
6	C	-0.184933
7	C	-0.163262
8	H	0.152973
9	H	0.144994
10	O	-0.542677
11	C	0.047748
12	C	-0.278020
13	C	-0.125314
14	N	-0.541512
15	C	-0.300020
16	H	0.150339
17	H	0.151630
18	H	0.120693
19	H	0.293410
20	H	0.134504
21	H	0.126808
22	H	0.141816
23	H	0.167776
24	H	0.136985
25	C	0.143538
26	C	-0.184579
27	C	-0.130187
28	C	-0.127056
29	C	-0.128477
30	C	-0.173788
31	H	0.145352
32	H	0.135773
33	H	0.134543
34	H	0.134615
35	H	0.128692
36	H	0.147356
37	H	0.152995
38	F	-0.264807
39	F	-0.273973
40	F	-0.273960

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	20.2829	0.0413
2	A	21.5788	0.0329
3	A	38.3033	0.1722
4	A	43.7330	0.0458
5	A	52.8215	0.1665
6	A	59.5776	0.6354
7	A	61.9436	1.8054
8	A	82.0325	0.4567
9	A	115.7793	2.0225
10	A	141.5474	0.4200
11	A	168.6353	1.2763
12	A	182.8219	0.2986
13	A	204.8806	0.2608
14	A	213.3448	0.6539
15	A	250.0220	2.3846
16	A	257.6138	0.8696
17	A	272.1724	1.0223
18	A	301.1725	2.4502
19	A	355.9942	3.3905
20	A	396.2891	0.3571
21	A	410.2936	3.2317
22	A	415.9433	1.7172
23	A	417.7664	0.1586
24	A	425.9575	0.4565
25	A	483.5569	2.6028
26	A	511.6838	2.0448
27	A	514.2987	0.1559
28	A	574.0216	0.9027
29	A	591.5760	0.8221
30	A	596.5899	10.5486
31	A	620.3072	12.8243
32	A	634.0196	0.4162
33	A	648.9164	42.3814
34	A	657.2332	3.8688
35	A	718.1257	34.6562
36	A	738.7792	2.2559
37	A	756.0275	0.8774
38	A	766.9071	8.1703
39	A	783.6621	14.6031
40	A	800.0159	79.6308
41	A	828.0206	8.5977
42	A	845.9747	6.8937
43	A	852.2358	27.2822
44	A	854.4042	24.3554
45	A	865.8076	0.1385
46	A	932.4123	6.5299
47	A	954.8845	0.8931
48	A	965.9875	0.2852
49	A	973.3449	0.0489
50	A	986.2176	14.0630
51	A	999.2576	2.4499
52	A	1017.7192	6.6608
53	A	1028.3915	15.5464
54	A	1031.9125	93.5409
55	A	1042.3897	61.1000
56	A	1056.0894	1.4927
57	A	1067.7578	14.4133
58	A	1093.6750	96.7652
59	A	1099.7580	25.1022
60	A	1113.9531	2.1268
61	A	1142.1990	52.0219
62	A	1149.0926	30.0293
63	A	1174.3239	13.8554
64	A	1177.4778	253.6442
65	A	1193.9270	0.8395
66	A	1198.1917	9.5284
67	A	1204.4256	150.8244
68	A	1211.0249	21.1117
69	A	1213.6309	50.2362
70	A	1224.2224	16.0212
71	A	1264.2996	3.8556
72	A	1291.2035	432.5641
73	A	1314.8498	7.7715
74	A	1325.7765	3.8907
75	A	1341.0279	50.3273
76	A	1342.2676	176.9234
77	A	1349.3056	163.6159
78	A	1365.8784	36.7010
79	A	1367.0441	43.0521
80	A	1384.4709	6.0482
81	A	1402.2378	15.9477
82	A	1432.2894	14.7163
83	A	1467.3060	7.4062
84	A	1485.0414	1.2849
85	A	1502.2488	11.9626
86	A	1509.3948	17.8056
87	A	1518.7998	4.7741
88	A	1521.2063	7.0931
89	A	1544.1039	13.6757
90	A	1545.7564	5.0563
91	A	1554.4508	0.6965
92	A	1566.1146	74.1314
93	A	1636.0333	22.5195
94	A	1645.2809	1.5730
95	A	1664.5105	1.9106
96	A	1674.4783	150.1661
97	A	2950.3238	40.0054
98	A	2955.8518	123.1399
99	A	3026.4695	10.5620
100	A	3033.8742	12.8081
101	A	3050.2514	39.2209
102	A	3072.7565	46.3255
103	A	3107.8240	29.8330
104	A	3120.6885	35.0710
105	A	3170.7698	9.9912
106	A	3186.0390	0.0810
107	A	3195.6887	17.1467
108	A	3205.8679	24.3907
109	A	3211.4067	4.6710
110	A	3213.1349	14.3987
111	A	3216.5322	3.5917
112	A	3225.8501	5.2014
113	A	3244.5628	5.7736
114	A	3478.0633	1.2327
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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