WebMO Job Summary

122265: C10H9O2N N-Phenylsuccinimide C2, 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 C10H9NO2
Symmetry C2
Basis 6-311+G(2d,p)
RB3LYP Energy -591.893612678 Hartree
ZPE 0.171740 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -591.711370 Hartree
Enthalpy -591.710426 Hartree
Free Energy -591.758618 Hartree
Cv 40.281 cal/mol-K
Entropy 101.429 cal/mol-K
Dipole Moment 1.4241 Debye
Server class (123034)
CPU time 4024.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -591.893612678  
1 -591.893612678  
2 -591.893612678  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.61828 0.05398001040
b 0.60688 0.02024333781
c 0.47959 0.01599740044

Partial Charges

Atom Symbol Charge
1 C -0.308869  
2 C 0.342168  
3 N 0.033187  
4 C 0.060970  
5 C 0.081295  
6 C -0.206872  
7 C -0.052528  
8 C -0.206872  
9 C 0.081295  
10 H 0.103388  
11 H 0.087993  
12 H 0.087088  
13 H 0.087993  
14 H 0.103388  
15 C 0.342168  
16 C -0.308869  
17 H 0.141525  
18 H 0.138253  
19 O -0.443240  
20 O -0.443240  
21 H 0.138253  
22 H 0.141525  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 42.9269 0.2409
2 B 80.7151 8.3760
3 A 83.7500 0.0476
4 B 100.2171 3.9520
5 B 146.3085 2.9852
6 B 271.7596 0.4329
7 A 282.0296 7.8117
8 B 392.4005 0.0864
9 A 415.6860 0.1302
10 A 461.2974 11.5966
11 B 505.0972 6.5270
12 A 570.2210 0.1102
13 B 580.1995 5.6993
14 B 599.1844 0.6570
15 A 622.1702 19.2496
16 B 635.6103 0.5987
17 B 672.4856 59.4314
18 B 701.5552 49.8302
19 A 710.5649 0.0828
20 B 770.1004 21.8876
21 B 831.2527 9.9132
22 A 839.7614 0.0977
23 B 922.0363 3.1527
24 A 929.2997 12.0688
25 A 973.8514 0.0786
26 B 997.5047 0.2254
27 A 1017.2721 5.2337
28 A 1023.7716 0.0791
29 A 1026.6694 0.8738
30 B 1038.5304 0.5698
31 A 1050.5262 3.2071
32 B 1106.4560 7.4765
33 B 1168.3100 7.7829
34 B 1177.6743 252.6092
35 B 1185.9272 13.5787
36 A 1187.5171 27.6854
37 A 1206.2863 2.6600
38 A 1252.5342 0.2241
39 A 1284.4369 6.9971
40 B 1318.1079 6.3378
41 B 1328.4946 2.6085
42 B 1364.2019 0.1353
43 A 1381.6773 334.2267
44 B 1460.4905 0.1162
45 A 1480.2474 11.6801
46 B 1491.7650 4.4948
47 A 1534.3252 50.4545
48 B 1629.7127 1.7887
49 A 1640.3016 10.6329
50 B 1767.5913 683.4616
51 A 1831.5491 6.7741
52 B 3065.9281 11.8710
53 A 3072.0044 2.7114
54 A 3096.0487 0.0023
55 B 3112.2186 4.1161
56 A 3166.6777 0.0152
57 B 3177.5224 10.3733
58 A 3187.9202 18.9086
59 B 3206.8867 3.5386
60 A 3207.7381 0.0218
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, BUT TO BREAK UP BOTH, AND MAKE NEW ONES. -- A. LINCOLN (1848)