WebMO Job Summary

773: 2CzIPN_C2_opt_vib, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(SMD,Solvent=Acetone)
Method B3LYP
Stoichiometry C32H18N4
Symmetry C2
Basis 6-311+G(2d,p)
RB3LYP Energy -1449.69265394 Hartree
ZPE 0.408070 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1449.258637 Hartree
Enthalpy -1449.257693 Hartree
Free Energy -1449.340952 Hartree
Cv 106.399 cal/mol-K
Entropy 175.235 cal/mol-K
Dipole Moment 5.1741 Debye
Server batch (140058)
CPU time 218150.2 sec

Geometry Sequence Energies

Step Energy (au)  
0 -1449.68824170  
1 -1449.69242532  
2 -1449.69259315  
3 -1449.69263792  
4 -1449.69264774  
5 -1449.69265063  
6 -1449.69265253  
7 -1449.69265322  
8 -1449.69265369  
9 -1449.69265394  
10 -1449.69265394  
11 -1449.69265394  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.18223 0.00607853851
b 0.07182 0.00239565733
c 0.06919 0.00230792997

Partial Charges

Atom Symbol Charge
1 C -0.241635  
2 C 0.325800  
3 C 0.519043  
4 C -0.333841  
5 C 0.519043  
6 C 0.325800  
7 N 0.132533  
8 C 0.621026  
9 C -0.492052  
10 C -0.319064  
11 C -0.363022  
12 C -0.285010  
13 C 0.246753  
14 C 0.164202  
15 C 0.497692  
16 C -0.453787  
17 C -0.318841  
18 C -0.339083  
19 C -0.303759  
20 H 0.132560  
21 H 0.121657  
22 H 0.124348  
23 H 0.154128  
24 H 0.132650  
25 H 0.121601  
26 H 0.124959  
27 H 0.152895  
28 C -0.290923  
29 N -0.300985  
30 H 0.169738  
31 C -0.290923  
32 N -0.300985  
33 N 0.132533  
34 C 0.497692  
35 C -0.453787  
36 C -0.318841  
37 C -0.339083  
38 C -0.303759  
39 C 0.164202  
40 C 0.246753  
41 C 0.621026  
42 C -0.492052  
43 C -0.319064  
44 C -0.363022  
45 C -0.285010  
46 H 0.132650  
47 H 0.121601  
48 H 0.124959  
49 H 0.152895  
50 H 0.132560  
51 H 0.121657  
52 H 0.124348  
53 H 0.154128  
54 H 0.195096  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 B -5.1648 1.0708
2 A 17.6160 0.3702
3 A 23.0452 0.0709
4 B 36.2600 6.6200
5 A 38.7757 0.1141
6 B 43.0662 0.4434
7 A 88.5576 1.8199
8 A 100.9057 0.6060
9 B 103.2178 0.8327
10 A 113.8128 13.3896
11 B 123.1819 22.2644
12 B 132.4014 5.6596
13 A 148.8944 0.1454
14 B 150.2293 1.1815
15 A 152.8034 0.0028
16 B 185.7459 0.1913
17 A 206.8727 5.1189
18 B 249.3379 26.2414
19 A 277.5636 8.1222
20 B 282.9430 1.6615
21 B 287.0584 10.1296
22 A 288.7278 0.9771
23 B 292.3143 3.3989
24 A 296.0181 3.7275
25 A 365.7026 2.6153
26 B 404.6417 0.5782
27 B 429.2160 4.0614
28 A 431.2805 2.5664
29 B 433.6688 4.8740
30 A 433.9562 9.7647
31 B 438.3726 18.0345
32 A 452.0054 9.8003
33 B 452.1446 17.8341
34 A 495.9795 7.4251
35 A 519.9940 3.3628
36 B 526.3586 10.1289
37 B 537.1282 34.4200
38 A 538.1518 6.7406
39 A 558.9032 5.6333
40 B 568.4130 17.0126
41 A 584.0889 0.1932
42 B 586.3028 2.6050
43 A 586.6551 0.2874
44 B 597.6322 18.1847
45 B 618.2419 5.3863
46 A 625.4619 0.0186
47 B 631.3854 22.2086
48 A 632.3531 5.7154
49 B 692.1309 6.9293
50 A 694.1595 0.6404
51 A 717.8171 12.1588
52 B 726.3362 0.2238
53 A 729.0638 13.6880
54 B 741.3135 111.3458
55 A 743.9025 105.5467
56 B 750.1561 15.2896
57 A 750.7697 1.4471
58 B 757.5908 3.4093
59 A 762.1581 152.2802
60 B 762.4292 159.3502
61 A 766.7792 2.5753
62 B 774.4119 1.1166
63 B 791.0251 3.3092
64 A 791.2374 4.0453
65 B 865.2784 0.2585
66 A 865.3878 1.7780
67 B 874.3716 3.5555
68 A 874.5276 0.2129
69 B 899.2147 0.2720
70 B 918.3396 3.3175
71 A 929.2227 0.3024
72 B 933.4139 19.3955
73 A 938.8149 3.8288
74 B 951.2529 5.8390
75 A 951.3890 5.6876
76 B 956.0132 2.0899
77 A 956.0944 1.9100
78 B 959.1286 14.4539
79 A 988.7191 0.0185
80 B 988.7202 0.1481
81 A 991.0515 0.1330
82 B 991.0777 0.3730
83 A 1018.6571 7.8126
84 B 1018.6964 41.5053
85 B 1035.9629 4.7861
86 A 1036.0315 2.8231
87 A 1048.5454 4.5875
88 B 1048.7917 33.0093
89 B 1091.1785 4.5853
90 A 1121.2681 0.3621
91 A 1136.2725 7.4882
92 B 1136.3452 36.0791
93 B 1140.2798 1.9157
94 A 1167.0917 8.6001
95 B 1170.0155 51.1685
96 A 1174.7160 0.0036
97 B 1174.8395 0.1771
98 B 1192.9881 10.5358
99 A 1194.0466 15.6625
100 A 1224.3642 46.8235
101 B 1232.1052 368.8719
102 A 1236.9638 24.8250
103 B 1246.7638 49.9627
104 A 1258.1217 17.4157
105 B 1286.6698 86.7446
106 B 1298.4863 51.6765
107 A 1332.3022 0.6880
108 B 1334.6800 88.5331
109 A 1337.0418 4.2950
110 B 1340.3570 119.3736
111 B 1350.7560 474.4535
112 A 1352.8026 110.5763
113 B 1359.6422 3.2277
114 A 1359.6769 72.1315
115 B 1366.0157 9.0408
116 A 1368.6723 34.9805
117 A 1441.9506 110.9359
118 B 1467.6782 405.4912
119 A 1471.9369 258.2715
120 A 1485.1147 40.1037
121 B 1485.1960 67.9694
122 B 1503.9985 123.1643
123 A 1504.0307 9.5309
124 B 1514.4609 0.3748
125 A 1516.3132 34.1829
126 B 1525.3588 417.9510
127 A 1560.9985 109.0123
128 B 1608.3326 4.2951
129 A 1608.3611 0.2602
130 B 1609.1656 21.1984
131 A 1610.5340 0.0020
132 B 1624.1342 307.0626
133 A 1628.7824 16.8248
134 B 1629.3649 181.9971
135 A 1646.6295 15.7151
136 B 1649.5657 5.0359
137 B 2318.4513 242.0610
138 A 2320.8134 123.9642
139 A 3167.8389 0.1426
140 B 3167.8411 0.2678
141 B 3168.2253 0.1159
142 A 3168.2358 0.0304
143 A 3175.9068 3.3119
144 B 3175.9153 19.7985
145 A 3176.7413 2.4554
146 B 3176.7418 5.8150
147 B 3185.8077 41.6603
148 A 3185.8128 1.7452
149 B 3186.9974 34.6959
150 A 3187.0078 31.2939
151 A 3192.9299 3.8204
152 B 3192.9367 19.1198
153 A 3196.2287 0.4129
154 B 3196.3849 12.8636
155 A 3212.8485 6.8659
156 A 3214.5806 1.9405
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. THE LARGE CHUNKS RISE TO THE TOP.