WebMO Job Summary

567394: 5. o-Br Nitrobenzene Opt+Vib, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N M062X/cc-pVTZ OPT FREQ Geom=Connectivity
Stoichiometry C6H4BrNO2
Symmetry C1
Basis CC-pVTZ
RM062X Energy -3010.36333887 Hartree
ZPE 0.094229 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3010.260976 Hartree
Enthalpy -3010.260032 Hartree
Free Energy -3010.303983 Hartree
Cv 29.433 cal/mol-K
Entropy 92.503 cal/mol-K
Dipole Moment 4.8256 Debye
Server chem344 (2213926)
CPU time 31486.2 sec

Geometry Sequence Energies

Step Energy  
0 -3010.36022925  
1 -3010.36278471  
2 -3010.35696628  
3 -3010.36288385  
4 -3010.36319966  
5 -3010.36331617  
6 -3010.36333557  
7 -3010.36333945  
8 -3010.36333887  
9 -3010.36333887  
10 -3010.36333887  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.26700 0.04226257086
b 0.91484 0.03051577769
c 0.54909 0.01831567090

Partial Charges

Atom Symbol Charge
1 C -0.021600  
2 C -0.098526  
3 C -0.079984  
4 C -0.105955  
5 C -0.100808  
6 C 0.091397  
7 N 0.341677  
8 O -0.274345  
9 O -0.255424  
10 H 0.144920  
11 H 0.118575  
12 H 0.117460  
13 H 0.143383  
14 Br -0.020771  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 53.1891 0.1813
2 A 122.3950 0.6818
3 A 177.7722 1.3252
4 A 200.3913 0.2282
5 A 283.7392 0.3211
6 A 323.6540 1.9473
7 A 421.8151 1.2314
8 A 427.0514 3.4312
9 A 487.5353 5.0902
10 A 587.2463 0.5460
11 A 661.5726 7.8390
12 A 723.8172 7.5125
13 A 731.9905 11.5554
14 A 774.7617 62.6339
15 A 825.5653 7.1802
16 A 894.4117 36.6742
17 A 918.3855 0.1022
18 A 1007.3401 2.6550
19 A 1033.2535 0.3118
20 A 1066.0919 34.4455
21 A 1081.0837 0.2722
22 A 1157.6055 3.7171
23 A 1188.2282 3.4945
24 A 1194.8240 2.0905
25 A 1291.6135 4.5228
26 A 1335.1889 7.2916
27 A 1472.5360 203.5102
28 A 1487.8710 3.7549
29 A 1516.3949 28.1017
30 A 1655.0305 12.5877
31 A 1666.3078 25.0171
32 A 1713.4342 327.9613
33 A 3195.1320 1.7023
34 A 3216.9235 1.2983
35 A 3223.3598 0.8546
36 A 3244.4303 2.6457
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THERE IS SOMETHING FASCINATING ABOUT SCIENCE. ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN