WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry	C14H12Br(1+)
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-3112.22059957 Hartree
ZPE	0.217986 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-3111.989674 Hartree
Enthalpy	-3111.988730 Hartree
Free Energy	-3112.044868 Hartree
Cv	49.420 cal/mol-K
Entropy	118.152 cal/mol-K
Dipole Moment	8.6686 Debye
Server	batch (528436)
CPU time	14560.9 sec

Step	Energy
0	-3112.21744871
1	-3112.21935821
2	-3112.21982758
3	-3112.22005484
4	-3112.22014176
5	-3112.22020254
6	-3112.22036024
7	-3112.22055063
8	-3112.22056495
9	-3112.22058737
10	-3112.22059816
11	-3112.22059980
12	-3112.22059988
13	-3112.22059961
14	-3112.22059970
15	-3112.22059957
16	-3112.22059957
17	-3112.22059957
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.66904	0.02231677223
b	0.26762	0.00892684232
c	0.22112	0.00737576927

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	25.9138	2.7244
2	A	51.6835	0.3079
3	A	59.4608	0.9702
4	A	82.4843	11.1898
5	A	106.4408	3.1509
6	A	121.4039	17.0664
7	A	196.3718	1.4214
8	A	233.5601	13.8528
9	A	266.2382	10.9196
10	A	332.9929	41.7506
11	A	396.8347	8.3955
12	A	413.7640	3.1273
13	A	438.5895	22.5206
14	A	468.2341	14.8659
15	A	507.4084	30.7700
16	A	544.3713	161.1668
17	A	579.5980	40.8880
18	A	615.4061	1.6197
19	A	631.3970	1.1207
20	A	648.3698	16.0904
21	A	653.1224	47.1949
22	A	707.4466	40.3417
23	A	776.9428	23.6835
24	A	789.8863	44.0709
25	A	830.4527	2.3733
26	A	840.9193	3.7690
27	A	858.8895	0.2278
28	A	862.8343	1.2600
29	A	944.3601	1.1287
30	A	968.9918	40.9472
31	A	983.6823	0.1682
32	A	993.5851	13.2519
33	A	1006.0180	31.6371
34	A	1010.8835	6.2559
35	A	1014.4845	2.3032
36	A	1015.1730	5.8299
37	A	1040.7483	0.6191
38	A	1044.5264	1.0873
39	A	1055.4174	1.6695
40	A	1107.9233	1.1581
41	A	1119.7125	17.3560
42	A	1151.2729	15.8040
43	A	1168.9459	2.0000
44	A	1192.4410	0.5383
45	A	1204.0576	11.8737
46	A	1212.3075	104.9113
47	A	1219.9088	57.5339
48	A	1234.8119	30.3061
49	A	1285.3209	15.5261
50	A	1321.0757	188.0834
51	A	1369.5793	23.8367
52	A	1379.9054	39.3851
53	A	1390.3191	198.5561
54	A	1419.0531	82.5312
55	A	1481.4541	86.5696
56	A	1500.2970	53.2296
57	A	1513.6020	26.4201
58	A	1540.5158	0.6379
59	A	1576.6551	426.1495
60	A	1598.8475	1.2695
61	A	1636.5704	10.2292
62	A	1650.1350	618.8627
63	A	1652.1873	207.4608
64	A	3197.9921	1.6469
65	A	3200.0040	0.7176
66	A	3201.5911	0.6598
67	A	3207.4771	9.0745
68	A	3213.4342	2.0565
69	A	3216.5687	31.3381
70	A	3220.9913	1.2430
71	A	3224.3884	29.5950
72	A	3226.3102	0.5191
73	A	3236.4673	2.6790
74	A	3243.0867	8.3195
75	A	3250.7100	4.2492
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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