WebMO Job Summary

587632: C15H11O2N N-benzyl phthalimide in DMSO, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=dimethylsulfoxide) Geom=Connectivity
Stoichiometry C15H11NO2
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -783.46971198 Hartree
ZPE 0.226014 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -783.229845 Hartree
Enthalpy -783.228901 Hartree
Free Energy -783.287264 Hartree
Cv 54.310 cal/mol-K
Entropy 122.836 cal/mol-K
Dipole Moment 3.2217 Debye
Server batch (600685)
CPU time 31687 sec

Geometry Sequence Energies

Step Energy  
0 -783.321625768  
1 -783.405139872  
2 -783.459080898  
3 -783.466042048  
4 -783.467790907  
5 -783.467997345  
6 -783.468046334  
7 -783.468104765  
8 -783.468216118  
9 -783.468191057  
10 -783.468342141  
11 -783.467670787  
12 -783.455997087  
13 -783.456720815  
14 -783.468479380  
15 -783.458741628  
16 -783.468887351  
17 -783.469107360  
18 -783.469323125  
19 -783.469251684  
20 -783.469577457  
21 -783.469611744  
22 -783.469699516  
23 -783.469703430  
24 -783.469707349  
25 -783.469708637  
26 -783.469710027  
27 -783.469711603  
28 -783.469711758  
29 -783.469711957  
30 -783.469711975  
31 -783.469711980  
32 -783.469711980  
33 -783.469711980  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.92725 0.03092973073
b 0.25122 0.00837979720
c 0.22698 0.00757123783

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 9.6933 0.0003
2 A 34.0888 1.4628
3 A 38.0509 0.2565
4 A 105.3110 6.7000
5 A 139.9742 0.0009
6 A 168.9353 6.3253
7 A 194.4524 1.0183
8 A 204.9965 0.0028
9 A 252.2230 1.7052
10 A 292.9577 7.4608
11 A 355.9428 22.9411
12 A 356.3648 3.9712
13 A 416.3093 0.0084
14 A 416.7965 0.4043
15 A 455.0351 0.8262
16 A 468.4962 0.0030
17 A 531.6981 33.5699
18 A 535.2013 17.0626
19 A 596.9387 4.1765
20 A 631.3672 43.2586
21 A 634.3380 0.0928
22 A 679.7843 0.0222
23 A 702.9314 2.6369
24 A 712.7260 37.7724
25 A 717.4681 26.1829
26 A 727.0025 110.9331
27 A 778.4270 8.4407
28 A 784.3689 0.0546
29 A 799.6753 12.8096
30 A 834.9581 7.2468
31 A 851.3155 3.5324
32 A 864.3560 0.4811
33 A 910.8297 0.0411
34 A 937.1017 2.6169
35 A 953.1371 85.5773
36 A 974.9247 0.7739
37 A 977.2777 0.2592
38 A 980.9074 15.1814
39 A 1005.4292 1.3166
40 A 1014.5174 0.0001
41 A 1017.4717 0.7288
42 A 1041.8946 0.8310
43 A 1056.8566 5.7469
44 A 1095.1894 115.8920
45 A 1104.0165 2.3343
46 A 1137.3230 29.3278
47 A 1186.7609 10.5362
48 A 1188.3970 0.1434
49 A 1192.7471 14.8530
50 A 1209.9037 1.2746
51 A 1215.3421 22.1399
52 A 1230.9460 8.9736
53 A 1316.9155 1.0805
54 A 1332.2061 31.2190
55 A 1363.9836 11.2080
56 A 1373.0998 527.1898
57 A 1386.3944 11.7915
58 A 1399.8495 5.2248
59 A 1428.7363 291.0326
60 A 1493.4086 43.5481
61 A 1502.6988 8.4180
62 A 1507.4382 0.0047
63 A 1510.3295 10.3110
64 A 1544.8459 15.2802
65 A 1642.4933 3.2637
66 A 1659.5714 34.9975
67 A 1660.2885 6.4398
68 A 1661.3013 0.3938
69 A 1764.8881 1096.3494
70 A 1827.7838 139.6539
71 A 3098.8457 26.5137
72 A 3150.4562 3.1886
73 A 3184.9880 1.5418
74 A 3190.6703 1.0957
75 A 3198.1547 23.0059
76 A 3204.2300 52.8849
77 A 3204.6530 0.7230
78 A 3212.7910 23.1553
79 A 3214.4320 6.9935
80 A 3222.4193 17.4847
81 A 3227.5595 22.5181
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD