WebMO Job Summary

Quantity	Value
Route	#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity
Stoichiometry	C6H4BrNO2
Symmetry	CS
Basis	CC-pVTZ
RM062X Energy	-3010.37359799 Hartree
ZPE	0.094356 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-3010.271155 Hartree
Enthalpy	-3010.270211 Hartree
Free Energy	-3010.314207 Hartree
Cv	29.397 cal/mol-K
Entropy	92.598 cal/mol-K
Dipole Moment	3.9168 Debye
Server	chem344 (2213919)
CPU time	20575.1 sec

Step	Energy
0	-3010.37146824
1	-3010.37350242
2	-3010.37358649
3	-3010.37359661
4	-3010.37359799
5	-3010.37359799
6	-3010.37359799
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	2.14082	0.07141006863
b	0.48565	0.01619954028
c	0.39585	0.01320413471

Atom	Symbol	Charge
1	C	-0.128808
2	C	0.008330
3	C	-0.097737
4	C	-0.078929
5	C	-0.129271
6	C	0.068295
7	N	0.359029
8	O	-0.277470
9	O	-0.275919
10	H	0.159877
11	H	0.120191
12	H	0.145476
13	Br	-0.062099
14	H	0.189034

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A"	54.9853	0.2139
2	A'	152.5155	1.3832
3	A"	155.8603	0.5168
4	A"	194.2323	0.7419
5	A'	307.0589	1.5594
6	A'	326.8430	0.1615
7	A'	411.1732	2.1965
8	A"	442.1214	0.6247
9	A"	511.6736	4.8113
10	A'	548.6053	1.9300
11	A'	666.9662	3.2809
12	A"	693.3617	12.8414
13	A'	756.6367	55.1187
14	A"	778.7970	48.4758
15	A"	843.6916	9.7950
16	A'	910.6812	27.1154
17	A"	952.2114	3.8499
18	A"	974.8399	8.5333
19	A'	1022.4766	5.8622
20	A"	1035.0459	0.0745
21	A'	1104.9241	11.6563
22	A'	1129.0106	2.8115
23	A'	1162.2824	53.3051
24	A'	1196.8141	0.8851
25	A'	1301.9421	2.5558
26	A'	1343.4588	11.1250
27	A'	1468.0831	269.1813
28	A'	1481.0980	6.5779
29	A'	1515.0204	25.1652
30	A'	1661.7872	2.7274
31	A'	1665.9719	176.3665
32	A'	1724.6766	171.9890
33	A'	3200.6104	0.3372
34	A'	3223.0457	2.4612
35	A'	3241.1373	6.4366
36	A'	3257.7287	12.7207
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

Not by the face shall a man be known, but by the mask. -- Karen Blixen