WebMO Job Summary

262037: C9H10O3 brominated 4′-methoxyphenylacetic acid C1 3, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C9H9BrO3
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -3148.37513883 Hartree
ZPE 0.165175 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3148.197181 Hartree
Enthalpy -3148.196237 Hartree
Free Energy -3148.252707 Hartree
Cv 45.823 cal/mol-K
Entropy 118.851 cal/mol-K
Dipole Moment 2.5103 Debye
Server class (262982)
CPU time 38865.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -3147.17149327  
1 -3147.67940204  
2 -3148.15812841  
3 -3148.33560452  
4 -3148.37208729  
5 -3148.37470362  
6 -3148.37486826  
7 -3148.37489475  
8 -3148.37495943  
9 -3148.37497791  
10 -3148.37498124  
11 -3148.37498254  
12 -3148.37498422  
13 -3148.37498671  
14 -3148.37498920  
15 -3148.37499362  
16 -3148.37500719  
17 -3148.32311601  
18 -3148.37507211  
19 -3148.37501528  
20 -3148.36896626  
21 -3148.37511404  
22 -3148.37513276  
23 -3148.37513587  
24 -3148.37513722  
25 -3148.37513735  
26 -3148.37513791  
27 -3148.37513825  
28 -3148.37513866  
29 -3148.37513880  
30 -3148.37513883  
31 -3148.37513883  
32 -3148.37513883  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.93534 0.03119958408
b 0.30012 0.01001092563
c 0.23862 0.00795950644

Partial Charges

Atom Symbol Charge
1 C -0.379111  
2 C 0.611205  
3 C -0.541197  
4 C -0.079483  
5 C -0.114761  
6 C 0.361633  
7 C -0.126591  
8 H 0.108799  
9 Br -0.021111  
10 O -0.415249  
11 C -0.140572  
12 H 0.143101  
13 H 0.138929  
14 H 0.135575  
15 H 0.091338  
16 H 0.087458  
17 C 0.390302  
18 O -0.390737  
19 H 0.293855  
20 O -0.449400  
21 H 0.138889  
22 H 0.157129  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 16.2532 1.4378
2 A 25.2926 0.3066
3 A 57.8558 2.5150
4 A 101.5729 1.7107
5 A 134.7363 2.7417
6 A 151.2247 0.4909
7 A 197.9140 0.7619
8 A 204.3489 1.1672
9 A 245.8224 0.6891
10 A 301.7625 2.3873
11 A 337.8846 0.3216
12 A 352.9750 0.2702
13 A 367.9507 0.7353
14 A 451.8103 2.5923
15 A 492.0922 6.4005
16 A 529.9167 29.3398
17 A 567.6710 9.5376
18 A 582.4697 44.4328
19 A 647.6300 63.7267
20 A 662.8138 59.6716
21 A 697.7339 2.6184
22 A 732.5681 3.7253
23 A 782.3552 9.3496
24 A 818.5819 18.8116
25 A 860.8383 9.1624
26 A 902.3161 12.1021
27 A 912.6372 14.5990
28 A 945.3569 3.3867
29 A 957.4338 11.1297
30 A 1046.7800 19.4831
31 A 1077.7380 80.2079
32 A 1131.4926 388.8692
33 A 1170.6351 1.0218
34 A 1175.2725 20.9494
35 A 1205.6770 3.6243
36 A 1213.5295 29.4792
37 A 1228.1847 11.3490
38 A 1286.5581 144.4100
39 A 1302.6043 71.3769
40 A 1310.1025 12.8340
41 A 1326.4385 29.1590
42 A 1382.3340 46.6301
43 A 1438.3191 13.6999
44 A 1461.3834 20.9383
45 A 1475.9937 11.9908
46 A 1495.3578 9.1782
47 A 1503.6511 41.5049
48 A 1533.4571 133.9176
49 A 1599.1375 5.8530
50 A 1643.0839 31.5814
51 A 1811.1403 251.2345
52 A 3010.5289 53.3852
53 A 3025.3981 13.2868
54 A 3070.2276 29.7789
55 A 3089.4599 4.3110
56 A 3136.1443 15.8444
57 A 3176.2407 6.9745
58 A 3182.3036 1.9100
59 A 3206.4959 4.8959
60 A 3748.0280 75.4124
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES.