WebMO Job Summary

700541: C6H5O2NBr(+1) ortho-nitro arenium from bromobenzene, Optimize + Vib Freq - Gaussian

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Calculated Quantities

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Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry	C6H5BrNO2(1+)
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-3010.68882441 Hartree
ZPE	0.102669 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-3010.577198 Hartree
Enthalpy	-3010.576254 Hartree
Free Energy	-3010.622334 Hartree
Cv	31.871 cal/mol-K
Entropy	96.984 cal/mol-K
Dipole Moment	6.8123 Debye
Server	batch (714069)
CPU time	22234.3 sec

Geometry Sequence Energies

Step	Energy
0	-3010.67077080
1	-3010.68098444
2	-3010.68504489
3	-3010.67308503
4	-3010.68712427
5	-3010.68811770
6	-3010.68865884
7	-3010.68878527
8	-3010.68881985
9	-3010.68882308
10	-3010.68882388
11	-3010.68882412
12	-3010.68882428
13	-3010.68882441
14	-3010.68882441
15	-3010.68882441
Animation speed
Loop	None Loop Cycle

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.27173	0.04242034668
b	0.84569	0.02820918197
c	0.55935	0.01865790766

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	44.2492	0.0658
2	A	67.2817	8.6097
3	A	134.1854	0.7225
4	A	164.9812	1.4970
5	A	257.0498	1.6947
6	A	264.1044	39.6914
7	A	336.0849	27.2781
8	A	393.7851	18.1837
9	A	431.1372	32.9203
10	A	471.3539	1.5902
11	A	603.3002	1.7956
12	A	663.6254	34.0915
13	A	682.2192	27.5742
14	A	730.5193	23.0503
15	A	785.7829	222.7343
16	A	821.8590	59.8385
17	A	902.9081	13.3079
18	A	926.6671	19.3586
19	A	1015.2172	4.6235
20	A	1025.6138	2.8112
21	A	1038.4327	34.5612
22	A	1050.5676	1.6585
23	A	1079.1989	40.6073
24	A	1126.9484	83.1236
25	A	1195.1255	21.9158
26	A	1204.0302	18.0424
27	A	1308.9854	30.4720
28	A	1339.8856	212.7236
29	A	1378.5141	28.0507
30	A	1440.6154	28.8894
31	A	1468.4239	411.9572
32	A	1544.6110	14.4304
33	A	1632.2005	111.4410
34	A	1693.8755	295.4142
35	A	3052.2620	32.8311
36	A	3181.3854	2.5078
37	A	3193.1064	12.1973
38	A	3206.6070	12.1512
39	A	3209.8511	7.8098
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

Quote

BLESSED ARE THOSE WHO NOUGHT EXPECT, FOR THEY SHALL NOT BE DISAPPOINTED.. WALCOT - ODE TO PITT