WebMO Job Summary

587398: C8H4O2N(-1) phthalimide anion, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C8H4NO2(1-)
Symmetry C2V
Basis 6-31G(d)
RB3LYP Energy -512.52303847 Hartree
ZPE 0.102546 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -512.412893 Hartree
Enthalpy -512.411949 Hartree
Free Energy -512.452535 Hartree
Cv 29.727 cal/mol-K
Entropy 85.421 cal/mol-K
Dipole Moment 8.1331 Debye
Server batch (600451)
CPU time 914.7 sec

Geometry Sequence Energies

Step Energy  
0 -512.511333836  
1 -512.522172455  
2 -512.523004499  
3 -512.523037169  
4 -512.523038470  
5 -512.523038470  
6 -512.523038470  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.76472 0.05886472301
b 1.20587 0.04022349355
c 0.71636 0.02389519752

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A2 132.2826 0.0000
2 B1 176.2950 6.4548
3 B1 195.7660 0.1485
4 B2 228.1173 0.1220
5 A1 348.4809 8.2597
6 B1 423.9274 0.0102
7 A2 469.2209 0.0000
8 B2 542.6496 12.5811
9 A1 560.7129 6.6255
10 A1 658.6756 0.0041
11 A2 678.9277 0.0000
12 B2 691.4222 0.3892
13 B1 714.9928 60.3828
14 A1 749.6046 0.5682
15 B1 785.4769 6.6933
16 A2 787.0503 0.0000
17 B2 834.4016 6.8172
18 A2 885.2786 0.0000
19 B1 932.8444 1.7831
20 A2 963.8250 0.0000
21 A1 1030.3775 7.2593
22 B2 1086.9337 0.2349
23 B2 1146.4841 21.5914
24 A1 1146.6077 2.6118
25 A1 1182.7796 5.4062
26 B2 1236.7192 93.3572
27 A1 1282.5844 256.4353
28 B2 1291.7389 3.2880
29 A1 1395.3910 29.7259
30 B2 1495.1394 0.8769
31 A1 1499.4621 5.8015
32 B2 1642.0790 98.6843
33 A1 1661.5561 8.9874
34 B2 1701.9125 750.4521
35 A1 1782.6156 74.8443
36 B2 3143.1325 8.7443
37 A1 3161.9436 55.2766
38 B2 3180.4303 55.1699
39 A1 3184.7514 33.7448
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

LOGIC IS A SYSTEMATIC METHOD OF COMING TO THE WRONG CONCLUSION WITH CONFIDENCE.