WebMO Job Summary

128779: C10H7O2N N-phenylmaleimide C2 (B3LYP/6-31G(d)), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C10H7NO2
Symmetry C2
Basis 6-31G(d)
RB3LYP Energy -590.478843817 Hartree
ZPE 0.149335 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -590.319596 Hartree
Enthalpy -590.318652 Hartree
Free Energy -590.365071 Hartree
Cv 38.635 cal/mol-K
Entropy 97.697 cal/mol-K
Dipole Moment 1.2542 Debye
Server class (129566)
CPU time 896.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -590.478314346  
1 -590.478786993  
2 -590.478800782  
3 -590.478838025  
4 -590.478843416  
5 -590.478843817  
6 -590.478843817  
7 -590.478843817  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.65612 0.05524221693
b 0.62626 0.02088978503
c 0.47964 0.01599906826

Partial Charges

Atom Symbol Charge
1 C 0.595221  
2 C -0.162611  
3 H 0.178778  
4 C -0.162611  
5 C 0.595221  
6 N -0.628491  
7 C 0.301132  
8 C -0.137752  
9 C -0.145487  
10 C -0.119406  
11 C -0.145487  
12 C -0.137752  
13 H 0.155267  
14 H 0.136575  
15 H 0.133009  
16 H 0.136575  
17 H 0.155267  
18 O -0.463113  
19 H 0.178778  
20 O -0.463113  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 48.55 (50.5737) 0.5951
2 B 79.27 (82.5767) 4.8057
3 B 109.31 (113.8694) 4.1525
4 B 154.37 (160.8012) 3.1621
5 B 259.22 (270.0168) 0.1906
6 A 274.40 (285.8295) 0.6843
7 A 279.85 (291.5121) 7.0995
8 B 358.21 (373.1401) 0.0757
9 A 400.85 (417.5542) 0.8664
10 A 445.56 (464.1218) 9.8811
11 B 490.84 (511.2962) 3.3981
12 B 564.77 (588.2986) 3.3463
13 B 599.98 (624.9766) 0.1163
14 A 602.42 (627.5157) 16.6505
15 B 609.54 (634.9351) 0.9107
16 B 668.70 (696.5627) 13.0929
17 B 679.06 (707.3587) 53.3138
18 A 692.66 (721.5166) 0.0250
19 A 731.45 (761.9281) 1.6222
20 B 740.02 (770.8506) 22.1658
21 B 805.39 (838.9462) 63.5190
22 A 809.71 (843.4469) 0.0012
23 B 880.28 (916.9624) 3.1061
24 A 924.84 (963.3747) 0.0119
25 A 926.43 (965.0296) 9.6733
26 A 929.91 (968.6612) 0.1182
27 B 952.57 (992.2588) 0.1838
28 A 980.22 (1021.0573) 0.2664
29 B 999.99 (1041.6592) 7.3258
30 A 1017.73 (1060.1377) 0.2454
31 A 1044.39 (1087.9074) 11.4066
32 B 1071.00 (1115.6246) 3.0248
33 B 1111.68 (1157.9977) 73.1294
34 B 1147.26 (1195.0609) 0.0345
35 A 1166.32 (1214.9157) 2.3403
36 A 1182.49 (1231.7553) 16.8839
37 B 1284.63 (1338.1518) 1.7931
38 B 1297.90 (1351.9787) 1.2295
39 B 1316.99 (1371.8661) 0.9368
40 A 1353.46 (1409.8494) 434.7005
41 B 1444.20 (1504.3775) 5.6902
42 A 1488.15 (1550.1543) 92.0084
43 B 1581.91 (1647.8243) 2.3555
44 A 1595.28 (1661.7532) 21.7903
45 A 1600.12 (1666.7908) 4.5621
46 B 1732.93 (1805.1391) 512.1272
47 A 1782.21 (1856.4713) 0.0027
48 A 3060.39 (3187.9026) 0.0017
49 B 3070.68 (3198.6210) 17.8011
50 A 3082.48 (3210.9184) 28.1185
51 B 3113.09 (3242.8050) 3.4648
52 A 3113.42 (3243.1504) 0.2515
53 B 3125.87 (3256.1140) 0.1394
54 A 3145.60 (3276.6710) 0.3827
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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