WebMO Job Summary

273448: C7H5O4N ortho nitrobenzoic acid syn, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C7H5NO4
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -625.30804948 Hartree
ZPE 0.118052 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -625.180312 Hartree
Enthalpy -625.179368 Hartree
Free Energy -625.226113 Hartree
Cv 35.949 cal/mol-K
Entropy 98.382 cal/mol-K
Dipole Moment 4.0481 Debye
Server batch (281316)
CPU time 3093 sec

Geometry Sequence Energies

Step Energy  
0 -625.294497890  
1 -625.299363008  
2 -625.300565722  
3 -625.299702183  
4 -625.302364950  
5 -625.302408736  
6 -625.294770097  
7 -625.304505330  
8 -625.306532626  
9 -625.307850513  
10 -625.307633067  
11 -625.307995085  
12 -625.308042332  
13 -625.308049247  
14 -625.308049480  
15 -625.308049480  
16 -625.308049480  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.18484 0.03952200826
b 1.06018 0.03536379824
c 0.60751 0.02026435235

Partial Charges

Atom Symbol Charge
1 C -0.112876  
2 C -0.133032  
3 C -0.140927  
4 C 0.241870  
5 C 0.105107  
6 C -0.172670  
7 H 0.174744  
8 C 0.516886  
9 O -0.552785  
10 H 0.419759  
11 O -0.449472  
12 N 0.363128  
13 O -0.382180  
14 O -0.377204  
15 H 0.186204  
16 H 0.157364  
17 H 0.156085  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 38.4169 1.4528
2 A 97.3090 1.3956
3 A 116.6954 1.2535
4 A 171.6267 0.2887
5 A 193.0347 3.1527
6 A 261.3637 0.1653
7 A 332.0679 1.4388
8 A 368.0602 1.9557
9 A 416.7199 4.3869
10 A 424.6443 4.5670
11 A 541.1699 18.2003
12 A 581.2598 0.4468
13 A 596.9220 53.1880
14 A 637.4711 42.0446
15 A 683.1211 25.7297
16 A 707.4958 0.4649
17 A 748.4025 77.1529
18 A 784.2721 29.8987
19 A 797.3339 10.3094
20 A 807.6510 12.9107
21 A 867.8018 31.2388
22 A 909.7046 0.6033
23 A 978.0904 2.1967
24 A 1006.0736 0.9514
25 A 1067.1648 7.1463
26 A 1093.7136 14.4265
27 A 1143.1725 88.0278
28 A 1176.4344 4.7814
29 A 1197.6047 6.0227
30 A 1223.2511 182.4667
31 A 1302.8773 1.9169
32 A 1366.7760 7.1526
33 A 1392.8885 57.9899
34 A 1409.2056 269.7532
35 A 1488.5439 11.7772
36 A 1528.1795 1.7090
37 A 1627.2985 57.5215
38 A 1641.7900 141.7479
39 A 1671.2974 48.6505
40 A 1837.6624 291.5607
41 A 3204.1397 2.2942
42 A 3217.6024 8.2147
43 A 3228.3534 4.8486
44 A 3245.7795 1.1954
45 A 3688.4709 77.8693
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ON A TOMBSTONE, "HERE LIES LESTER MOORE, FOUR SLUGS FROM A 44, NO LES, NO MORE".