WebMO Job Summary

146413: C6H5O2N nitrobenzene C2v, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C6H5NO2
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -436.88726067 Hartree
ZPE 0.102647 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -436.777794 Hartree
Enthalpy -436.776850 Hartree
Free Energy -436.815916 Hartree
Cv 25.743 cal/mol-K
Entropy 82.221 cal/mol-K
Dipole Moment 4.8075 Debye
Server class (147398)
CPU time 1527.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -436.822322125  
1 -436.872607812  
2 -436.885378060  
3 -436.887075582  
4 -436.887244017  
5 -436.887260670  
6 -436.887260670  
7 -436.887260670  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.99140 0.13313877296
b 1.28778 0.04295571705
c 0.97364 0.03247713456

Partial Charges

Atom Symbol Charge
1 C -0.152577  
2 C -0.078496  
3 C -0.152577  
4 C -0.351051  
5 C 0.858213  
6 C -0.351051  
7 H 0.140043  
8 N -0.024366  
9 O -0.161215  
10 O -0.161215  
11 H 0.140043  
12 H 0.098098  
13 H 0.098056  
14 H 0.098098  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A2 53.7634 0.0000
2 B1 168.6392 0.8903
3 B2 257.0396 0.8535
4 A1 396.4987 1.0093
5 A2 417.8932 0.0000
6 B1 445.1194 0.8908
7 B2 525.5499 1.4049
8 B2 628.7967 0.0532
9 B1 686.0549 11.2681
10 A1 697.4684 9.3555
11 B1 721.6583 79.8472
12 B1 812.3153 7.8464
13 A2 853.2240 0.0000
14 A1 865.3345 30.3147
15 B1 959.0254 3.1877
16 A2 991.9173 0.0000
17 B1 1008.5885 0.0883
18 A1 1022.4509 0.2934
19 A1 1042.2513 7.3696
20 B2 1099.4252 8.4347
21 A1 1119.0591 31.7105
22 B2 1185.8961 0.7908
23 A1 1197.0068 3.7456
24 B2 1342.4895 0.4802
25 B2 1347.0036 13.7605
26 A1 1369.1157 291.3866
27 B2 1490.5947 1.4273
28 A1 1515.2056 9.0770
29 B2 1569.2585 257.3488
30 A1 1627.7394 3.7269
31 B2 1647.1397 21.4713
32 A1 3172.4912 0.6900
33 B2 3185.0922 8.6920
34 A1 3193.3101 7.6553
35 B2 3221.0825 0.6757
36 A1 3221.2952 4.8370
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION.