WebMO Job Summary

384992: C14H13O3N2(+1) E-iminium, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C14H13N2O3(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -876.405131475 Hartree
ZPE 0.250690 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -876.138093 Hartree
Enthalpy -876.137148 Hartree
Free Energy -876.200941 Hartree
Cv 62.266 cal/mol-K
Entropy 134.263 cal/mol-K
Dipole Moment 6.6252 Debye
Server class (386575)
CPU time 78337.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -876.301925801  
1 -876.355663772  
2 -876.367870192  
3 -876.391986649  
4 -876.400067539  
5 -876.401864633  
6 -876.389806723  
7 -876.402594044  
8 -876.403529764  
9 -876.404227658  
10 -876.403940757  
11 -876.405020367  
12 -876.405038127  
13 -876.405078667  
14 -876.405125002  
15 -876.405129339  
16 -876.405130870  
17 -876.405131204  
18 -876.405131420  
19 -876.405131475  
20 -876.405131475  
21 -876.405131475  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.99939 0.03333606211
b 0.14615 0.00487503925
c 0.13162 0.00439037062

Partial Charges

Atom Symbol Charge
1 C -0.164522  
2 O -0.404686  
3 C 0.312787  
4 C -0.273480  
5 C 0.340574  
6 C 0.466042  
7 C -0.754199  
8 C 0.067085  
9 H 0.118815  
10 H 0.105948  
11 N -0.025486  
12 C 0.009979  
13 C 1.040012  
14 C -0.102945  
15 C -0.314581  
16 C -0.086983  
17 C -0.205678  
18 C -0.634398  
19 H 0.127697  
20 H 0.131193  
21 H 0.134596  
22 H 0.165544  
23 N 0.065411  
24 O -0.069222  
25 O -0.194145  
26 H 0.177152  
27 H 0.263364  
28 H 0.104144  
29 H 0.128355  
30 H 0.166863  
31 H 0.151914  
32 H 0.152849  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 17.7401 0.7390
2 A 34.7794 1.1888
3 A 41.6154 0.2983
4 A 57.2977 2.9506
5 A 78.6593 1.0877
6 A 113.5007 6.8341
7 A 129.6251 2.8015
8 A 172.7678 1.0533
9 A 182.8271 1.1336
10 A 201.7194 1.8899
11 A 228.2009 0.7303
12 A 260.4432 1.6967
13 A 304.7195 24.5552
14 A 347.8038 0.6408
15 A 377.6482 5.9762
16 A 396.1570 1.2808
17 A 423.2249 1.2339
18 A 434.8034 0.6850
19 A 445.4003 12.3196
20 A 466.4991 6.9651
21 A 513.0431 22.6631
22 A 532.8790 19.3867
23 A 551.2826 45.3833
24 A 572.5730 6.8956
25 A 636.0905 0.5713
26 A 650.7170 5.2723
27 A 687.9695 4.7164
28 A 708.0231 12.4898
29 A 726.9880 0.4344
30 A 755.6750 51.8672
31 A 784.9274 2.0198
32 A 798.1937 0.1315
33 A 807.5389 13.6353
34 A 834.3128 2.6509
35 A 843.7893 10.6825
36 A 853.2335 68.6136
37 A 871.0731 32.4812
38 A 894.2150 1.5124
39 A 922.7350 3.3467
40 A 943.3274 0.1925
41 A 969.8369 10.5333
42 A 980.1358 24.7342
43 A 992.3073 1.5218
44 A 1016.8716 3.5497
45 A 1026.5272 0.7141
46 A 1031.2233 90.6956
47 A 1063.4321 0.6814
48 A 1098.1901 11.3365
49 A 1154.6767 15.2984
50 A 1167.3052 17.9057
51 A 1167.4301 0.6510
52 A 1192.1904 313.2583
53 A 1198.3018 35.5728
54 A 1205.5293 1.6793
55 A 1218.2284 8.6143
56 A 1252.4409 58.5175
57 A 1302.4952 98.2927
58 A 1312.9184 311.3736
59 A 1334.9044 160.5005
60 A 1343.9310 97.3474
61 A 1351.7913 123.7252
62 A 1354.3258 26.7497
63 A 1395.0116 81.7019
64 A 1447.1612 1.4249
65 A 1476.0335 36.5131
66 A 1480.0026 2.2150
67 A 1485.8785 49.6372
68 A 1498.8031 13.3591
69 A 1499.0444 23.4481
70 A 1514.3375 1.8245
71 A 1546.7690 100.2475
72 A 1577.0858 439.5688
73 A 1599.3722 17.9888
74 A 1605.8039 114.8812
75 A 1634.9203 221.0866
76 A 1641.8131 145.3881
77 A 1678.9544 116.1041
78 A 3031.9968 39.3975
79 A 3103.2358 15.0800
80 A 3161.2861 2.7011
81 A 3162.4121 4.0890
82 A 3176.0314 0.4772
83 A 3191.0260 0.6573
84 A 3193.9635 0.1069
85 A 3204.6960 0.6020
86 A 3207.4355 0.7411
87 A 3219.1073 12.9971
88 A 3221.7650 1.7077
89 A 3238.1940 13.9263
90 A 3509.0384 39.5902
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IN THE WOODS WE RETURN TO REASON AND FAITH. -- EMERSON