WebMO Job Summary

587630: C8H4O2N(-1) phthalamide benzyl chloride SN2 DMSO, Transition State Optimization & - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) SCRF=(PCM,Solvent=dimethylsulfoxide) Geom=Connectivity FREQ
Stoichiometry C15H11ClNO2(1-)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -1243.76753203 Hartree
ZPE 0.222972 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1243.528352 Hartree
Enthalpy -1243.527408 Hartree
Free Energy -1243.592134 Hartree
Cv 60.221 cal/mol-K
Entropy 136.228 cal/mol-K
Dipole Moment 12.7003 Debye
Server batch (600683)
CPU time 8178.6 sec

Geometry Sequence Energies

Step Energy  
0 -1243.76753203  
1 -1243.76753203  
2 -1243.76753203  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.56279 0.01877265371
b 0.19096 0.00636973996
c 0.17699 0.00590375092

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A -346.5263 1549.2261
2 A 14.8091 2.1188
3 A 22.4183 1.1875
4 A 42.1477 1.9166
5 A 55.0964 0.1386
6 A 70.3183 4.2412
7 A 104.0027 37.9678
8 A 125.8359 27.8703
9 A 136.4007 0.0668
10 A 154.0941 9.1591
11 A 178.8897 6.3752
12 A 201.2176 8.1647
13 A 243.1235 1.0320
14 A 268.1357 52.8794
15 A 353.8951 19.7985
16 A 389.5343 9.0415
17 A 414.9322 0.1147
18 A 419.7041 0.0315
19 A 469.3628 0.0130
20 A 516.5365 71.5779
21 A 534.0932 60.9503
22 A 539.8056 22.7766
23 A 565.7449 2.0240
24 A 633.3178 0.2938
25 A 663.2080 0.6758
26 A 682.7693 0.0350
27 A 695.2980 1.8888
28 A 702.2156 42.3158
29 A 718.6940 99.9525
30 A 755.6936 4.3800
31 A 778.6417 21.4550
32 A 789.4124 0.1517
33 A 796.0883 11.9630
34 A 829.0073 27.6248
35 A 847.6104 17.1630
36 A 855.1584 1.1901
37 A 904.4017 0.0005
38 A 933.2365 3.4999
39 A 954.8541 14.9786
40 A 961.1375 1.2101
41 A 975.5081 1.3738
42 A 1000.6167 0.0044
43 A 1003.7838 12.5520
44 A 1005.0270 1.9287
45 A 1016.3083 0.1477
46 A 1034.8116 16.1448
47 A 1054.9062 1.3749
48 A 1065.1085 184.8842
49 A 1094.9751 3.1151
50 A 1122.6166 9.0391
51 A 1158.0668 56.0459
52 A 1159.5454 1.3850
53 A 1188.7765 0.1446
54 A 1189.8619 6.8115
55 A 1208.8201 7.1964
56 A 1221.7791 242.9766
57 A 1261.2608 114.3649
58 A 1304.9327 510.9482
59 A 1309.5441 162.0130
60 A 1355.3916 0.5599
61 A 1370.1483 2.9346
62 A 1397.7880 137.6406
63 A 1487.2899 16.7513
64 A 1501.1025 14.9456
65 A 1502.1464 1.3488
66 A 1503.1291 5.3798
67 A 1544.7323 0.1094
68 A 1636.1612 2.6363
69 A 1649.2181 291.9760
70 A 1656.5454 14.7873
71 A 1660.5379 15.9020
72 A 1683.3114 1147.1847
73 A 1764.6424 36.3276
74 A 3187.7757 0.0231
75 A 3188.0310 2.4361
76 A 3193.7252 1.5299
77 A 3196.7066 5.5237
78 A 3201.5812 27.8687
79 A 3204.4372 46.8942
80 A 3208.6390 48.0096
81 A 3212.2310 55.0490
82 A 3215.9540 22.5990
83 A 3267.5577 10.3815
84 A 3387.7045 7.5020
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

NO HUMAN INVESTIGATION CAN BECOME REAL SCIENCE WITHOUT GOING THROUGH MATHEMATICAL PEOPLE. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492