WebMO Job Summary

122275: C10H9O2N N-Phenylsuccinimide C2v planar, 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 C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -591.888825629 Hartree
ZPE 0.172082 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -591.707212 Hartree
Enthalpy -591.706268 Hartree
Free Energy -591.751984 Hartree
Cv 38.114 cal/mol-K
Entropy 96.217 cal/mol-K
Dipole Moment 1.6811 Debye
Server class (123044)
CPU time 4357.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -591.885351930  
1 -591.887044821  
2 -591.888811052  
3 -591.888824317  
4 -591.888825629  
5 -591.888825629  
6 -591.888825629  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.61450 0.05385392317
b 0.62008 0.02068364242
c 0.45049 0.01502672892

Partial Charges

Atom Symbol Charge
1 C -0.390791  
2 C 0.487010  
3 N -0.169531  
4 C 1.159739  
5 C -0.219062  
6 C -0.430092  
7 C -0.119851  
8 C -0.430092  
9 C -0.219062  
10 H 0.150483  
11 H 0.086629  
12 H 0.085806  
13 H 0.086629  
14 H 0.150483  
15 C 0.487010  
16 C -0.390791  
17 H 0.141184  
18 H 0.141184  
19 O -0.444628  
20 O -0.444628  
21 H 0.141184  
22 H 0.141184  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A2 -68.6463 0.0000
2 A2 57.8603 0.0000
3 B1 58.9757 10.4258
4 B1 134.0949 1.5721
5 B2 215.0970 2.1675
6 B1 299.7358 0.6905
7 B2 325.6552 0.0348
8 A1 335.6214 8.6834
9 A2 408.9340 0.0000
10 A1 461.5493 11.4778
11 B1 511.4732 10.6205
12 A2 569.3339 0.0000
13 B2 589.9924 5.2250
14 B1 605.3133 0.5047
15 A1 614.2042 22.7311
16 B2 636.7292 3.2537
17 B2 671.9916 56.6560
18 A1 703.6482 0.0756
19 B1 704.6184 31.6092
20 B1 775.1136 46.6258
21 B1 831.5525 10.7892
22 A2 856.8068 0.0000
23 A1 920.1577 4.7096
24 B1 944.0772 6.0660
25 A2 993.9496 0.0000
26 B1 1002.6809 0.9090
27 A1 1021.4099 0.4087
28 B2 1023.7341 5.5842
29 A2 1026.7095 0.0000
30 A1 1036.9517 5.3044
31 A1 1060.5885 10.0381
32 B2 1119.9598 12.9066
33 B2 1141.7886 234.4526
34 A1 1167.5408 12.5855
35 B1 1171.8635 1.0408
36 B2 1189.4821 0.9422
37 A1 1223.1878 0.0306
38 A2 1256.2522 0.0000
39 A1 1287.8886 66.0425
40 B2 1319.5837 7.3802
41 B2 1326.5062 0.2151
42 A1 1347.8884 367.3753
43 B2 1375.6981 0.1485
44 B2 1460.8124 0.2167
45 A1 1481.1169 13.1842
46 B2 1491.3705 5.4141
47 A1 1531.2397 92.1239
48 B2 1618.9950 3.5264
49 A1 1638.1145 16.3798
50 B2 1758.3628 644.6287
51 A1 1823.3151 0.5556
52 B2 3065.3966 11.2656
53 A1 3071.2352 3.0040
54 A2 3094.8566 0.0000
55 B1 3111.0397 3.8661
56 A1 3163.9532 0.0161
57 B2 3173.7191 16.0026
58 A1 3187.1165 18.7352
59 A1 3268.9753 23.3696
60 B2 3269.4110 5.4925
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

HO! SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2