WebMO Job Summary

648285: Shono product (R)-syn, Opt+VibFreq faster - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C10H19NO3
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -672.955684392 Hartree
ZPE 0.290785 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -672.649368 Hartree
Enthalpy -672.648424 Hartree
Free Energy -672.707402 Hartree
Cv 57.706 cal/mol-K
Entropy 124.131 cal/mol-K
Dipole Moment 2.0570 Debye
Server batch (661556)
CPU time 5443.8 sec

Geometry Sequence Energies

Step Energy  
0 -672.955684392  
1 -672.955684392  
2 -672.955684392  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.22784 0.04095633386
b 0.41591 0.01387326428
c 0.35746 0.01192358215

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 41.8896 0.1825
2 A 47.4363 0.8064
3 A 84.8168 3.5528
4 A 100.0281 0.6691
5 A 120.9042 1.5107
6 A 135.6787 1.1289
7 A 162.6987 1.5712
8 A 183.0353 0.8009
9 A 208.0008 2.7003
10 A 209.3601 0.9968
11 A 238.3799 7.2466
12 A 253.4204 0.3873
13 A 263.5627 0.6501
14 A 271.0702 0.0425
15 A 318.2032 2.9937
16 A 334.4147 10.8891
17 A 348.8273 1.3881
18 A 404.7948 0.4677
19 A 428.9550 1.3274
20 A 458.9043 2.8180
21 A 478.0369 2.9358
22 A 515.7811 7.9257
23 A 565.7194 8.5975
24 A 638.7401 1.5073
25 A 749.7070 1.8542
26 A 764.6170 17.7081
27 A 798.1662 16.9327
28 A 853.0456 23.7473
29 A 866.3222 39.9765
30 A 880.6995 10.8665
31 A 894.2955 33.2539
32 A 932.4447 9.8328
33 A 933.7740 0.1119
34 A 935.2345 0.1824
35 A 954.8848 47.8635
36 A 980.9320 0.2560
37 A 991.2851 10.4099
38 A 1044.8573 2.3468
39 A 1064.9277 0.2375
40 A 1069.7359 0.6809
41 A 1124.8857 87.8004
42 A 1127.3517 232.2042
43 A 1141.8005 9.4127
44 A 1186.2061 1.0930
45 A 1195.3857 76.9305
46 A 1205.9639 234.7892
47 A 1221.4655 50.6338
48 A 1229.8967 52.1168
49 A 1243.3271 9.6036
50 A 1272.0298 16.7756
51 A 1282.2884 16.3488
52 A 1293.6582 36.4195
53 A 1329.4975 14.8451
54 A 1360.7401 27.6491
55 A 1372.6228 18.7151
56 A 1385.1576 66.2928
57 A 1415.0440 361.4967
58 A 1417.2309 130.9112
59 A 1422.3063 17.3774
60 A 1426.8538 81.9932
61 A 1451.1153 24.1381
62 A 1499.8177 0.4799
63 A 1505.6083 4.7160
64 A 1510.3706 4.2692
65 A 1515.4183 4.9600
66 A 1519.9226 1.1427
67 A 1520.5028 0.8588
68 A 1523.9598 20.0414
69 A 1524.9137 2.8262
70 A 1532.0391 8.4012
71 A 1534.6269 0.4852
72 A 1554.5696 3.9731
73 A 1556.8468 14.1915
74 A 1775.4098 319.8314
75 A 3027.9978 43.2970
76 A 3054.4535 27.4347
77 A 3055.3945 12.8023
78 A 3056.1934 25.7464
79 A 3063.8338 23.7555
80 A 3066.5379 8.4612
81 A 3081.9267 18.7414
82 A 3082.3159 51.8879
83 A 3088.1163 25.2658
84 A 3100.8933 26.6479
85 A 3117.1684 7.8641
86 A 3119.4040 20.7958
87 A 3129.1146 27.2862
88 A 3131.7642 33.5471
89 A 3133.7637 50.3445
90 A 3136.9426 38.8014
91 A 3143.4123 25.5821
92 A 3170.7249 0.6700
93 A 3173.6665 11.2725
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM.