WebMO Job Summary

567401: 5. o,p-dinitro bromobenzene (C6H3O4N2Br), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N M062X/cc-pVTZ OPT FREQ Geom=Connectivity
Stoichiometry C6H3BrN2O4
Symmetry C1
Basis CC-pVTZ
RM062X Energy -3214.86610053 Hartree
ZPE 0.096848 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3214.758561 Hartree
Enthalpy -3214.757617 Hartree
Free Energy -3214.808180 Hartree
Cv 37.914 cal/mol-K
Entropy 106.419 cal/mol-K
Dipole Moment 3.9015 Debye
Server chem344 (2213977)
CPU time 63338.3 sec

Geometry Sequence Energies

Step Energy  
0 -3214.86084433  
1 -3214.86516204  
2 -3214.86372416  
3 -3214.86525864  
4 -3214.86555215  
5 -3214.86416441  
6 -3214.86562909  
7 -3214.86593505  
8 -3214.86607184  
9 -3214.86609427  
10 -3214.86610027  
11 -3214.86610045  
12 -3214.86610053  
13 -3214.86610053  
14 -3214.86610053  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.11585 0.03722074956
b 0.35805 0.01194326243
c 0.27575 0.00919802993

Partial Charges

Atom Symbol Charge
1 C -0.130885  
2 C 0.104208  
3 C -0.021731  
4 C -0.090384  
5 C -0.097960  
6 C 0.055540  
7 N 0.358777  
8 O -0.273093  
9 O -0.267265  
10 H 0.166065  
11 H 0.152519  
12 Br 0.015465  
13 N 0.342923  
14 O -0.260186  
15 O -0.248695  
16 H 0.194703  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 54.5380 0.0773
2 A 55.3690 0.1449
3 A 78.3887 2.7927
4 A 148.4878 2.0172
5 A 164.0373 3.6538
6 A 179.9961 0.3379
7 A 256.1191 0.4209
8 A 274.5954 1.7247
9 A 334.0941 1.1424
10 A 371.1612 0.8138
11 A 428.7058 0.7374
12 A 484.5696 6.3710
13 A 511.6044 13.4400
14 A 545.8637 2.5873
15 A 616.1087 5.3481
16 A 678.3779 5.9162
17 A 719.1451 6.4447
18 A 772.0661 29.1067
19 A 782.0783 38.2258
20 A 813.8095 0.6112
21 A 875.6025 13.5903
22 A 876.4142 39.4793
23 A 955.1077 24.5087
24 A 958.0124 36.5206
25 A 1023.3814 0.4476
26 A 1066.8877 51.9857
27 A 1133.0063 10.3800
28 A 1167.6058 3.0501
29 A 1199.3065 20.7731
30 A 1278.9387 6.3050
31 A 1343.2372 8.8546
32 A 1447.8075 13.3712
33 A 1463.2887 376.5630
34 A 1476.2505 125.0115
35 A 1517.3854 18.5030
36 A 1656.1801 65.6835
37 A 1667.9669 18.9636
38 A 1717.5446 242.6009
39 A 1728.8151 358.1852
40 A 3208.8410 1.2124
41 A 3230.2004 25.0236
42 A 3250.4496 10.8778
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

BREAD HAS TO MOLD IN ORDER TO GET PENICILLIN. -- JERRY BOATZ