WebMO Job Summary

152149: 3-​bromo-​4-​hydroxy-​5-​methoxy-benzaldehyde, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry C8H7BrO3
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -3109.0255283 Hartree
ZPE 0.136069 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3108.877918 Hartree
Enthalpy -3108.876974 Hartree
Free Energy -3108.928148 Hartree
Cv 41.722 cal/mol-K
Entropy 107.705 cal/mol-K
Dipole Moment 6.1941 Debye
Server batch (154593)
CPU time 13901.2 sec

Geometry Sequence Energies

Step Energy  
0 -3109.02493382  
1 -3109.02546339  
2 -3109.02552424  
3 -3109.02552830  
4 -3109.02552830  
5 -3109.02552830  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.77378 0.02581052256
b 0.50333 0.01678928160
c 0.30555 0.01019205093

Partial Charges

Atom Symbol Charge
1 C -0.130235  
2 O -0.567236  
3 C 0.179918  
4 C -0.421463  
5 C 0.497286  
6 C -0.851983  
7 C 1.072960  
8 C -0.202955  
9 O -0.427807  
10 H 0.326249  
11 Br -0.007700  
12 H 0.150962  
13 C 0.179210  
14 O -0.406545  
15 H 0.075860  
16 H 0.096853  
17 H 0.146768  
18 H 0.144929  
19 H 0.144929  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 58.9521 2.7637
2 A" 95.7043 3.2224
3 A" 130.1722 2.2993
4 A' 134.2111 3.2745
5 A' 167.3328 1.3792
6 A" 172.8864 5.4776
7 A" 217.3374 2.2658
8 A' 241.3868 0.9538
9 A" 288.5863 0.5112
10 A' 309.2498 2.1144
11 A' 354.6748 7.2118
12 A" 360.8569 0.0126
13 A' 410.6289 3.3546
14 A" 479.2715 94.6763
15 A' 531.1176 3.3101
16 A" 533.9437 0.3234
17 A' 579.9832 42.1166
18 A" 589.9697 7.6939
19 A' 703.4000 29.2284
20 A" 741.2208 3.9855
21 A' 811.5964 1.1184
22 A' 848.0527 56.2648
23 A" 862.7649 22.2124
24 A" 917.8788 6.7399
25 A' 964.9879 2.0825
26 A" 1021.5261 1.4563
27 A' 1068.4613 121.9732
28 A' 1147.6991 91.5341
29 A" 1172.2267 0.7327
30 A' 1199.3763 200.4063
31 A' 1211.3957 5.2912
32 A' 1263.3147 68.8995
33 A' 1286.2360 70.4926
34 A' 1313.0133 352.6376
35 A' 1401.8075 12.6749
36 A' 1412.0679 33.2379
37 A' 1458.1449 52.3806
38 A' 1485.2499 3.9478
39 A" 1493.3778 10.5877
40 A' 1502.6564 86.4240
41 A' 1518.9433 119.6667
42 A' 1606.7856 105.0374
43 A' 1627.7562 47.8202
44 A' 1758.6145 331.1855
45 A' 2874.1782 124.0400
46 A' 3019.4864 42.3175
47 A" 3082.7170 24.3766
48 A' 3142.7970 13.4754
49 A' 3189.5745 3.5014
50 A' 3209.8138 3.9319
51 A' 3754.1523 146.7672
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI