WebMO Job Summary

127943: C10H7O2N N-phenylmaleimide C2 (MP2), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N MP2/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method MP2
Stoichiometry C10H7NO2
Symmetry C2
Basis 6-311+G(2d,p)
RHF Energy -587.103870351 Hartree
MP2 Energy -589.11864135171 Hartree
ZPE 0.147904 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -588.960669 Hartree
Enthalpy -588.959725 Hartree
Free Energy -589.006505 Hartree
Cv 39.169 cal/mol-K
Entropy 98.457 cal/mol-K
Dipole Moment 1.8003 Debye
Server class (128740)
CPU time 57887.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -587.106862406  
1 -587.103980751  
2 -587.103846784  
3 -587.103780854  
4 -587.103777697  
5 -587.103857112  
6 -587.103866368  
7 -587.103870351  
8 -587.103870351  
9 -587.103870351  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.65947 0.05535396091
b 0.62649 0.02089745700
c 0.48822 0.01628526626

Partial Charges

Atom Symbol Charge
1 C 0.498720  
2 C -0.147642  
3 H 0.144333  
4 C -0.147642  
5 C 0.498720  
6 N -0.116595  
7 C 0.096097  
8 C 0.063601  
9 C -0.270338  
10 C -0.054000  
11 C -0.270338  
12 C 0.063601  
13 H 0.119309  
14 H 0.104935  
15 H 0.103878  
16 H 0.104935  
17 H 0.119309  
18 O -0.527607  
19 H 0.144333  
20 O -0.527607  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 52.2455 0.4680
2 B 75.6241 3.8122
3 B 104.3269 3.7784
4 B 147.7406 4.6832
5 B 260.7839 0.1596
6 A 281.7797 6.0332
7 A 290.8144 0.1902
8 B 376.5847 0.0595
9 A 407.8116 0.3696
10 A 462.5626 9.7487
11 B 498.0494 6.1344
12 B 585.1758 8.2701
13 B 614.4355 1.7357
14 A 624.4384 13.4402
15 B 627.5226 4.6744
16 B 681.5528 7.5224
17 B 703.7860 88.9575
18 A 717.5360 0.0005
19 B 749.5852 25.0894
20 A 774.2420 1.4528
21 A 817.9577 0.2426
22 B 827.8891 57.0379
23 B 882.1140 2.9751
24 A 927.6373 0.0018
25 A 936.9697 0.0643
26 B 938.4855 0.0177
27 A 962.8354 10.3939
28 A 1016.6686 1.1850
29 B 1039.3370 8.5701
30 A 1042.9095 1.6123
31 A 1078.4951 7.8268
32 B 1099.2968 4.0436
33 B 1165.3274 142.3364
34 B 1183.1718 0.5540
35 A 1198.1187 0.5811
36 A 1230.3724 23.0274
37 B 1334.6100 0.0348
38 B 1347.2119 0.0643
39 A 1420.6590 324.7914
40 B 1453.4290 0.1898
41 B 1480.4005 5.1513
42 A 1529.0092 116.8444
43 A 1608.8923 4.4148
44 B 1622.4296 2.0750
45 A 1632.9010 32.6914
46 B 1745.1223 512.2350
47 A 1791.3722 0.0135
48 A 3192.6790 0.0851
49 B 3202.6300 6.5567
50 A 3213.3476 11.7186
51 B 3223.8598 1.7838
52 A 3225.4601 0.5545
53 B 3246.9503 0.3383
54 A 3267.3446 0.2534
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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