WebMO Job Summary

384988: C14H12O3N2 imine p-a o-n C1 (toluene 383), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=toluene) Temperature=383
Method B3LYP
Stoichiometry C14H12N2O3
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -876.03454193 Hartree
ZPE 0.236601 Hartree
Conditions 383.000K, 1.00000 atm
Internal Energy -875.772317 Hartree
Enthalpy -875.771104 Hartree
Free Energy -875.863183 Hartree
Cv 77.067 cal/mol-K
Entropy 150.863 cal/mol-K
Dipole Moment 5.0478 Debye
Server class (386571)
CPU time 50490.2 sec

Geometry Sequence Energies

Step Energy (au)  
0 -876.034491229  
1 -876.034508858  
2 -876.033782889  
3 -876.034530288  
4 -876.034539727  
5 -876.034540570  
6 -876.034541426  
7 -876.034541630  
8 -876.034541846  
9 -876.034541930  
10 -876.034541930  
11 -876.034541930  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.97711 0.03259288131
b 0.14911 0.00497377422
c 0.13065 0.00435801490

Partial Charges

Atom Symbol Charge
1 C -0.151831  
2 O -0.453675  
3 C 0.333301  
4 C -0.476944  
5 C 0.119408  
6 C 0.322665  
7 C -0.345818  
8 C 0.028910  
9 H 0.100156  
10 H 0.100279  
11 N -0.191594  
12 C -0.528278  
13 C 1.505995  
14 C -0.286698  
15 C -0.298166  
16 C -0.136955  
17 C -0.332372  
18 C -0.202393  
19 H 0.136295  
20 H 0.110134  
21 H 0.110212  
22 H 0.136240  
23 N -0.006310  
24 O -0.157109  
25 O -0.179369  
26 H 0.104776  
27 H 0.110245  
28 H 0.102581  
29 H 0.144134  
30 H 0.140611  
31 H 0.141569  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 23.5044 0.2964
2 A 39.8303 2.2150
3 A 44.3724 4.4429
4 A 53.4671 1.6070
5 A 89.5034 1.1526
6 A 112.5926 4.2073
7 A 130.5372 13.8648
8 A 161.5658 4.0135
9 A 188.8585 2.6163
10 A 209.9854 3.6180
11 A 238.2894 3.6185
12 A 258.0174 4.4571
13 A 280.1641 5.1905
14 A 323.8558 10.8876
15 A 376.2246 3.5032
16 A 391.9375 7.4967
17 A 417.8520 3.8200
18 A 434.1542 8.3270
19 A 447.5607 0.2805
20 A 497.4212 1.9259
21 A 509.4426 2.9385
22 A 550.1528 32.6348
23 A 555.2590 27.0544
24 A 582.4986 0.2889
25 A 638.4688 0.8925
26 A 653.1099 3.3903
27 A 692.4705 12.9963
28 A 718.0729 18.1470
29 A 739.7048 26.0770
30 A 761.9343 30.6565
31 A 779.7311 21.2634
32 A 808.2097 16.7748
33 A 813.6351 5.0371
34 A 841.3512 20.0058
35 A 849.4460 73.5234
36 A 874.1179 24.9289
37 A 893.0391 6.0796
38 A 905.4903 5.1186
39 A 953.1180 1.9169
40 A 969.4585 1.1303
41 A 980.6083 0.7274
42 A 990.1380 4.0086
43 A 1015.3615 2.5197
44 A 1021.8582 0.1820
45 A 1048.8516 100.2723
46 A 1060.9667 3.7063
47 A 1098.5011 6.3248
48 A 1136.5422 13.0907
49 A 1152.2377 43.5176
50 A 1169.8061 1.1736
51 A 1182.0746 112.0303
52 A 1187.2152 2.3725
53 A 1202.7747 11.2526
54 A 1211.7015 19.1042
55 A 1255.2382 36.9332
56 A 1270.0363 483.2498
57 A 1294.8898 15.6791
58 A 1325.9139 120.5264
59 A 1334.9339 0.4322
60 A 1337.4489 44.3634
61 A 1360.8428 321.1089
62 A 1412.7374 56.0165
63 A 1454.2324 6.2869
64 A 1474.4592 9.2923
65 A 1475.0674 32.9851
66 A 1490.7561 11.1828
67 A 1500.2342 54.8427
68 A 1505.6464 7.1642
69 A 1536.2804 216.8271
70 A 1545.1709 375.6505
71 A 1600.4311 25.1613
72 A 1602.3298 48.0576
73 A 1620.6495 179.2401
74 A 1641.6379 15.5108
75 A 1668.3909 63.1097
76 A 3013.5973 85.1535
77 A 3074.2734 35.9063
78 A 3100.2534 26.3949
79 A 3137.2933 23.2853
80 A 3177.3914 6.6984
81 A 3178.3400 3.6452
82 A 3181.7222 4.0533
83 A 3191.4937 5.8275
84 A 3193.9596 8.0465
85 A 3206.8428 4.1595
86 A 3208.1858 12.3875
87 A 3218.1032 2.1136
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

LAW OF COMPENSATION: NO CALCULATION IS EVER A COMPLETE FAILURE; IT CAN ALWAYS SERVE AS A BAD EXAMPLE. -- ANON