WebMO Job Summary

475090: C8H10NBr 4'-bromo-N,N-dimethylaniline, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C8H10BrN
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -2937.32086458 Hartree
ZPE 0.164289 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2937.146459 Hartree
Enthalpy -2937.145514 Hartree
Free Energy -2937.193453 Hartree
Cv 36.798 cal/mol-K
Entropy 100.895 cal/mol-K
Dipole Moment 4.0851 Debye
Server batch (486569)
CPU time 1990.8 sec

Geometry Sequence Energies

Step Energy  
0 -2937.29667475  
1 -2937.31874718  
2 -2937.32007103  
3 -2937.32049814  
4 -2937.32070874  
5 -2937.32078687  
6 -2937.32084653  
7 -2937.32086341  
8 -2937.32086439  
9 -2937.32086458  
10 -2937.32086458  
11 -2937.32086458  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.47019 0.11575307875
b 0.36673 0.01223279606
c 0.33331 0.01111802486

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A' 66.6778 3.1407
2 A" 71.1736 0.0035
3 A' 114.3335 5.7941
4 A" 160.9496 0.0342
5 A' 201.3807 1.7920
6 A" 215.2872 0.2073
7 A' 256.8327 1.3456
8 A" 311.9330 0.0001
9 A' 338.1952 4.5537
10 A" 430.8993 0.0591
11 A' 452.8376 4.0014
12 A" 483.2816 3.6538
13 A' 523.1447 8.2652
14 A' 596.2873 12.9877
15 A" 647.9973 0.0313
16 A' 720.6106 0.4305
17 A' 768.0656 10.8939
18 A" 811.0279 0.0066
19 A' 826.0835 53.6965
20 A" 953.2481 0.0043
21 A' 957.6545 1.0320
22 A' 970.6517 14.2049
23 A' 1011.4147 10.2246
24 A" 1091.6014 26.4088
25 A' 1104.5851 14.3056
26 A" 1154.3149 0.6396
27 A' 1154.7095 32.9605
28 A" 1157.6491 0.8304
29 A' 1206.6025 18.8326
30 A' 1231.9815 28.7613
31 A" 1281.9663 45.1175
32 A" 1345.5111 2.7266
33 A" 1366.8286 1.8157
34 A' 1390.1872 186.6692
35 A" 1459.5816 0.0049
36 A" 1478.6015 1.3920
37 A" 1511.7539 2.6418
38 A' 1512.0021 42.9984
39 A' 1518.7798 13.5497
40 A" 1543.9446 4.3038
41 A' 1553.4461 69.0779
42 A' 1561.4184 172.8256
43 A" 1613.8915 3.2910
44 A' 1659.2699 88.7143
45 A" 2994.0627 76.6595
46 A' 3002.2074 84.3972
47 A" 3069.7637 16.2923
48 A' 3071.1619 58.3577
49 A" 3140.4592 2.3836
50 A' 3152.3934 44.0141
51 A' 3213.1276 7.7387
52 A" 3213.8760 0.9288
53 A" 3233.8445 16.4718
54 A' 3234.8842 6.2274
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

HE THAT WALD REACHE THE SWEITE ROSE SULD NOW AND THEN BE SCRATCHED WT THE SCHARPE BREERES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828.