WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry	C14H12Br(1+)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-3112.20246132 Hartree
ZPE	0.216879 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-3111.973980 Hartree
Enthalpy	-3111.973036 Hartree
Free Energy	-3112.025555 Hartree
Cv	46.069 cal/mol-K
Entropy	110.536 cal/mol-K
Dipole Moment	2.5519 Debye
Server	batch (528435)
CPU time	6786.6 sec

Step	Energy
0	-3112.20230602
1	-3112.20233903
2	-3112.20238419
3	-3112.20243011
4	-3112.20245614
5	-3112.20246019
6	-3112.20246111
7	-3112.20246132
8	-3112.20246132
9	-3112.20246132
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.56417	0.01881868556
b	0.33719	0.01124744773
c	0.25038	0.00835177782

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A"	-147.6739	398.8812
2	A"	-27.6950	87.8939
3	A'	26.9002	1.6866
4	A'	77.6491	9.9733
5	A"	78.9749	0.6824
6	A'	127.3438	4.2053
7	A"	146.5464	0.0025
8	A'	204.7247	32.0100
9	A'	265.4056	36.6341
10	A"	307.5333	220.8374
11	A'	388.6450	214.7766
12	A"	391.5354	11.3314
13	A'	420.2514	10.2150
14	A"	463.2919	163.1043
15	A'	507.4032	106.1530
16	A"	531.6712	36.5776
17	A'	539.7653	17.1115
18	A"	624.0201	2.8463
19	A'	631.0816	1.1096
20	A"	677.3172	44.6130
21	A"	696.6334	53.0094
22	A'	698.6035	57.7200
23	A'	758.1814	6.5125
24	A'	775.9925	29.0811
25	A"	785.5869	5.9784
26	A"	822.4486	14.0885
27	A"	853.1501	59.4616
28	A'	855.9302	2.7025
29	A"	933.3082	1.5949
30	A'	956.5786	0.8546
31	A"	981.2939	3.8023
32	A'	986.7785	0.9257
33	A'	1000.9979	2.9575
34	A"	1004.6470	59.6513
35	A'	1018.2326	7.1547
36	A"	1018.8868	8.1388
37	A"	1024.1354	6.0519
38	A'	1025.2423	0.7934
39	A"	1051.2794	4.5392
40	A'	1051.5083	0.1171
41	A'	1107.9234	17.9539
42	A"	1117.8629	11.8476
43	A'	1142.9257	6.8563
44	A"	1193.9585	33.8027
45	A'	1198.6271	0.7658
46	A"	1211.6005	79.3139
47	A'	1226.4499	14.3436
48	A"	1230.7336	147.3897
49	A'	1298.2240	42.8553
50	A"	1353.7324	45.5032
51	A"	1373.7304	23.9746
52	A'	1377.7210	25.7059
53	A'	1388.6528	173.1865
54	A'	1455.9687	110.3780
55	A"	1477.4802	46.8779
56	A"	1505.8588	139.4135
57	A'	1512.9057	78.9994
58	A"	1536.4210	8.2177
59	A'	1544.8679	23.4155
60	A"	1624.7369	6.2222
61	A'	1627.9811	6.5518
62	A"	1646.0210	130.2933
63	A'	1648.6019	133.7414
64	A"	3189.0779	7.3454
65	A'	3206.3492	2.8556
66	A"	3207.2317	0.0407
67	A'	3209.0018	1.6147
68	A"	3212.6816	0.9695
69	A'	3212.9730	4.0446
70	A"	3222.6126	0.1132
71	A'	3223.0079	29.6908
72	A"	3230.3282	35.4903
73	A'	3230.7142	13.6469
74	A"	3257.0993	1.7759
75	A'	3285.3948	5.7789
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

ADVERTISING-- HE WHO HAS SOMETHING TO SELL AND GOES AND WHISPERS IN A WELL, IS NOT SO APT TO GET THE DOLLARS AS HE WHO CLIMBS A TREE AND HOLLERS. -- FROM THE BACK OF A SUGAR PACKET