WebMO Job Summary

122276: C10H9O2N N-Phenylsuccinimide C2v twisted 90, 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 -591.892651594 Hartree
ZPE 0.171507 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -591.711426 Hartree
Enthalpy -591.710482 Hartree
Free Energy -591.756523 Hartree
Cv 38.299 cal/mol-K
Entropy 96.901 cal/mol-K
Dipole Moment 1.1481 Debye
Server class (123045)
CPU time 3800.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -591.892546678  
1 -591.892646313  
2 -591.892651594  
3 -591.892651594  
4 -591.892651594  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.61983 0.05403171283
b 0.57736 0.01925865660
c 0.50310 0.01678160963

Partial Charges

Atom Symbol Charge
1 C 0.437777  
2 C -0.991945  
3 N 0.208332  
4 C 0.348866  
5 O -0.411000  
6 C -0.278912  
7 C -0.278912  
8 C 0.348866  
9 O -0.411000  
10 H 0.139892  
11 H 0.139892  
12 H 0.139892  
13 H 0.139892  
14 C -0.260739  
15 C 0.109831  
16 C -0.260739  
17 C 0.437777  
18 H 0.087920  
19 H 0.089198  
20 H 0.087991  
21 H 0.089198  
22 H 0.087920  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A2 -31.2873 0.0000
2 B1 83.4268 3.1779
3 B2 85.5254 7.4580
4 A2 87.0668 0.0000
5 B2 120.6687 4.2356
6 B1 258.7301 0.1122
7 A1 269.4404 6.7747
8 A2 417.6658 0.0000
9 B2 420.8988 0.0032
10 A1 459.5435 11.9549
11 B1 503.2031 3.7184
12 A2 569.2511 0.0000
13 B1 578.4771 7.1879
14 B2 598.6753 3.3036
15 A1 625.0909 18.3799
16 B2 639.5502 0.1749
17 B1 671.7953 63.8859
18 B1 706.5746 59.6368
19 A1 711.5318 0.0646
20 B1 771.3342 5.2080
21 B2 831.1109 8.1389
22 A2 843.2954 0.0000
23 B1 922.5279 1.2198
24 A1 930.0612 16.2084
25 A2 972.8371 0.0000
26 B1 1000.5265 0.0925
27 A1 1012.9935 5.1329
28 A1 1024.3416 1.8718
29 A2 1026.7884 0.0000
30 B1 1045.7021 1.7288
31 A1 1048.4987 3.0347
32 B2 1100.8591 6.9740
33 B2 1167.7360 0.6737
34 B2 1184.8596 0.0969
35 A1 1187.1443 29.4679
36 B1 1187.6214 286.4656
37 A1 1200.3404 5.4335
38 A2 1251.9319 0.0000
39 A1 1283.2075 1.8995
40 B1 1316.6583 4.8637
41 B2 1322.0598 2.0934
42 B2 1354.8012 0.4651
43 A1 1391.0413 271.5263
44 B1 1460.5800 0.0973
45 A1 1480.1027 12.3684
46 B2 1488.9550 3.4876
47 A1 1533.5024 42.1971
48 B2 1630.5388 2.6644
49 A1 1640.6577 8.0465
50 B1 1770.5872 723.3684
51 A1 1834.7533 11.8384
52 B1 3066.0028 12.3037
53 A1 3072.2651 2.3330
54 A2 3096.3780 0.0000
55 B2 3112.7063 4.2390
56 A1 3166.7954 0.0963
57 B2 3175.5388 2.6728
58 A1 3182.9926 15.9697
59 B2 3190.0469 13.1012
60 A1 3195.0380 3.5677
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

A SCIENTIST IS SOMEONE WHOSE CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI