WebMO Job Summary

384978: C14H12O3N2 cis imine p-a o-n C1, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C14H12N2O3
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -876.018841501 Hartree
ZPE 0.236777 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -875.765992 Hartree
Enthalpy -875.765048 Hartree
Free Energy -875.827984 Hartree
Cv 61.316 cal/mol-K
Entropy 132.459 cal/mol-K
Dipole Moment 6.0355 Debye
Server class (386561)
CPU time 66414.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -875.976182487  
1 -876.006090413  
2 -876.001968410  
3 -876.015125001  
4 -876.016329124  
5 -876.017174601  
6 -876.018426958  
7 -876.018731608  
8 -876.018803446  
9 -876.018827904  
10 -876.018838156  
11 -876.018840831  
12 -876.018841445  
13 -876.018841501  
14 -876.018841501  
15 -876.018841501  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.77371 0.02580818761
b 0.19659 0.00655753655
c 0.18212 0.00607486930

Partial Charges

Atom Symbol Charge
1 C -0.150457  
2 O -0.447372  
3 C 0.368832  
4 C -0.359190  
5 C 0.048128  
6 C -0.242780  
7 C -0.070571  
8 C 0.086650  
9 H 0.087600  
10 H 0.093669  
11 N -0.113230  
12 C -0.396562  
13 C 0.815602  
14 C 0.297411  
15 C -0.386826  
16 C -0.078882  
17 C -0.327205  
18 C -0.065523  
19 H 0.115677  
20 H 0.099766  
21 H 0.099377  
22 H 0.139440  
23 N -0.071951  
24 O -0.110410  
25 O -0.157309  
26 H 0.130740  
27 H 0.101106  
28 H 0.092176  
29 H 0.137003  
30 H 0.134450  
31 H 0.130644  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 21.5114 0.6846
2 A 31.4514 0.3593
3 A 47.8564 1.7782
4 A 56.9502 0.6717
5 A 79.5702 2.7567
6 A 113.4033 0.4368
7 A 123.8289 3.6740
8 A 154.8089 1.6842
9 A 202.0273 1.4878
10 A 234.1203 0.2755
11 A 242.6878 2.7541
12 A 276.2764 1.2424
13 A 312.8205 1.1524
14 A 351.9821 1.8680
15 A 387.5090 1.1837
16 A 416.5361 4.9222
17 A 428.3734 0.5001
18 A 433.3155 1.0963
19 A 465.9786 3.1883
20 A 477.7296 3.9763
21 A 520.3378 14.1402
22 A 550.5538 8.6804
23 A 559.9193 0.9070
24 A 604.9145 2.7610
25 A 652.9596 1.2931
26 A 677.8594 7.2790
27 A 689.7728 1.3406
28 A 715.3830 8.8044
29 A 725.0178 48.8666
30 A 751.3264 20.0558
31 A 767.3905 28.5682
32 A 811.2184 7.0673
33 A 814.7594 2.5997
34 A 832.4252 2.5976
35 A 844.3967 33.3396
36 A 870.0406 45.4031
37 A 872.4118 14.9969
38 A 900.1654 3.4460
39 A 936.4929 2.3637
40 A 953.3559 6.3798
41 A 964.8506 1.0975
42 A 985.4085 3.2347
43 A 1008.6081 1.0195
44 A 1025.1981 0.1105
45 A 1058.5190 69.5691
46 A 1062.6120 0.9681
47 A 1095.7368 7.0539
48 A 1132.5311 9.9906
49 A 1160.7770 21.4041
50 A 1170.6887 0.9938
51 A 1181.9113 20.5487
52 A 1188.1512 2.5622
53 A 1201.0603 12.4617
54 A 1203.5973 13.4768
55 A 1218.3863 43.1620
56 A 1270.2409 288.1248
57 A 1293.9252 1.6870
58 A 1318.8663 106.8968
59 A 1332.8514 1.8772
60 A 1337.4285 26.2599
61 A 1361.9464 243.1237
62 A 1421.1937 15.6062
63 A 1450.3649 2.2588
64 A 1474.7079 9.8666
65 A 1475.5607 10.7765
66 A 1493.6385 8.8524
67 A 1504.7985 42.4206
68 A 1505.5288 7.6633
69 A 1535.1808 171.3328
70 A 1563.5102 269.5904
71 A 1603.6397 21.4607
72 A 1608.4694 36.1505
73 A 1640.1999 55.7316
74 A 1643.7173 12.6413
75 A 1689.6920 85.1447
76 A 3004.0613 67.5314
77 A 3060.4638 34.8086
78 A 3104.9701 14.5106
79 A 3130.1118 21.3832
80 A 3175.9121 1.3962
81 A 3176.8255 8.8783
82 A 3178.4370 1.9847
83 A 3191.2514 6.3055
84 A 3191.7058 3.1618
85 A 3201.6083 2.4520
86 A 3203.7981 8.9089
87 A 3220.8096 2.7761
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

PATIENCE IS THE ABILITY TO IDLE YOUR MOTOR WHEN YOU FEEL LIKE STRIPPING YOUR GEARS.