WebMO Job Summary

262262: C7H6O4N(+1) meta arenium nitration of benzoic acid 2 (H2O), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water)
Method B3LYP
Stoichiometry C7H6NO4(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -625.877189776 Hartree
ZPE 0.127225 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -625.739701 Hartree
Enthalpy -625.738757 Hartree
Free Energy -625.787365 Hartree
Cv 37.777 cal/mol-K
Entropy 102.304 cal/mol-K
Dipole Moment 5.0502 Debye
Server class (263207)
CPU time 11968 sec

Geometry Sequence Energies

Step Energy (au)  
0 -625.876134491  
1 -625.876809514  
2 -625.876811166  
3 -625.875434269  
4 -625.877127926  
5 -625.877006220  
6 -625.877182768  
7 -625.877189488  
8 -625.877189854  
9 -625.877189831  
10 -625.877189776  
11 -625.877189776  
12 -625.877189776  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.82388 0.06083808820
b 0.60028 0.02002318551
c 0.45917 0.01531626256

Partial Charges

Atom Symbol Charge
1 C -0.165792  
2 C -0.109542  
3 C 0.487817  
4 C -0.210416  
5 C -0.304135  
6 C 0.244122  
7 H 0.199894  
8 H 0.168054  
9 H 0.196840  
10 C 0.635580  
11 O -0.498548  
12 O -0.419373  
13 H 0.357932  
14 H 0.206893  
15 H 0.295300  
16 N 0.281037  
17 O -0.172377  
18 O -0.193286  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 36.9136 0.1419
2 A 48.9276 8.9161
3 A 107.0065 6.1388
4 A 136.0485 6.2473
5 A 159.3815 2.4465
6 A 260.1333 3.1673
7 A 321.1357 3.0282
8 A 355.3362 1.3594
9 A 372.3928 9.9597
10 A 428.0241 17.4163
11 A 470.4428 27.1128
12 A 530.0616 8.8435
13 A 575.3924 103.2751
14 A 589.3070 20.0695
15 A 623.0383 70.7947
16 A 658.6121 64.1506
17 A 687.4130 101.1521
18 A 769.4042 24.9121
19 A 780.7337 19.6494
20 A 814.4224 54.0877
21 A 864.7303 76.6325
22 A 924.4197 100.6078
23 A 941.8020 24.5930
24 A 1019.8048 5.2116
25 A 1027.3565 18.9516
26 A 1066.1107 4.4621
27 A 1076.6609 77.8746
28 A 1094.1442 88.3176
29 A 1131.2210 8.1226
30 A 1148.5595 109.1366
31 A 1186.6857 285.5200
32 A 1200.4346 27.7618
33 A 1312.6169 6.5498
34 A 1348.2229 8.1330
35 A 1372.4988 363.6973
36 A 1386.8629 148.8485
37 A 1445.6803 151.7037
38 A 1485.4233 185.7155
39 A 1576.4878 6.8248
40 A 1617.5306 627.4606
41 A 1630.1899 135.2266
42 A 1770.8238 685.1199
43 A 2879.6110 137.0104
44 A 3201.5352 8.3093
45 A 3219.5080 18.7385
46 A 3228.9997 19.9635
47 A 3231.1938 27.5894
48 A 3731.9747 232.1629
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE