WebMO Job Summary
384976: C14H12O3N2 imine p-a o-n C1, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
14
H
12
N
2
O
3
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-876.029377795 Hartree
ZPE
0.236725 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-875.776435 Hartree
Enthalpy
-875.775491 Hartree
Free Energy
-875.838687 Hartree
C
v
61.510 cal/mol-K
Entropy
133.007 cal/mol-K
Dipole Moment
4.4494 Debye
Server
class (386559)
CPU time
48622.1 sec
Geometry Sequence Energies
Step
Energy (au)
0
-876.028759986
1
-876.029281338
2
-876.026481423
3
-876.029320538
4
-876.029369654
5
-876.029376700
6
-876.029377466
7
-876.029377719
8
-876.029377774
9
-876.029377795
10
-876.029377795
11
-876.029377795
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.97616
0.03256119272
b
0.14899
0.00496977145
c
0.13061
0.00435668065
Partial Charges
Atom
Symbol
Charge
1
C
-0.146455
2
O
-0.438035
3
C
0.317244
4
C
-0.437028
5
C
0.138981
6
C
0.282609
7
C
-0.331028
8
C
0.034387
9
H
0.087757
10
H
0.091628
11
N
-0.172035
12
C
-0.544643
13
C
1.489319
14
C
-0.262749
15
C
-0.313184
16
C
-0.128655
17
C
-0.329344
18
C
-0.185444
19
H
0.132761
20
H
0.097895
21
H
0.097941
22
H
0.130341
23
N
-0.023648
24
O
-0.133345
25
O
-0.163334
26
H
0.100014
27
H
0.104989
28
H
0.095398
29
H
0.138569
30
H
0.134015
31
H
0.135075
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
23.0488
0.2751
2
A
38.9309
1.8374
3
A
44.6700
3.0548
4
A
54.0886
1.1335
5
A
89.0799
0.9664
6
A
113.6910
2.8112
7
A
132.1019
10.7340
8
A
161.5938
3.3395
9
A
189.6655
1.9767
10
A
211.2369
2.8369
11
A
241.4554
2.3238
12
A
259.1312
3.4961
13
A
279.9910
4.0915
14
A
324.2089
7.0931
15
A
375.8118
2.7941
16
A
392.3320
5.0793
17
A
418.7752
3.1687
18
A
434.2114
6.0688
19
A
448.5013
0.1742
20
A
498.4377
1.6527
21
A
508.8058
2.1320
22
A
551.0592
24.6731
23
A
555.7691
21.1027
24
A
582.2545
0.3108
25
A
638.8408
0.8000
26
A
653.8413
2.5123
27
A
693.5932
9.1825
28
A
717.7721
14.2509
29
A
739.2230
18.9062
30
A
762.6948
24.5529
31
A
780.3583
17.6248
32
A
808.4935
12.9197
33
A
813.2930
4.1982
34
A
841.8141
16.1862
35
A
849.7995
56.2207
36
A
875.0314
18.9438
37
A
894.3767
4.9296
38
A
905.0873
3.3604
39
A
950.5235
1.7396
40
A
968.2145
0.8242
41
A
979.8060
0.6905
42
A
988.8215
3.0475
43
A
1012.5774
2.1391
44
A
1022.9539
0.1392
45
A
1057.3093
78.3891
46
A
1062.0263
2.4122
47
A
1098.1548
3.9571
48
A
1137.4147
8.9032
49
A
1152.7306
29.5625
50
A
1170.5178
0.9284
51
A
1183.5196
82.5443
52
A
1187.4586
3.3957
53
A
1204.7435
7.3038
54
A
1213.5436
12.2324
55
A
1256.8105
25.7205
56
A
1275.2342
362.2933
57
A
1295.3066
22.2152
58
A
1328.0310
107.2861
59
A
1335.0445
0.4549
60
A
1338.2105
21.7569
61
A
1365.0375
211.5840
62
A
1413.1627
47.6966
63
A
1455.4699
4.3523
64
A
1475.2764
1.4140
65
A
1475.7361
24.3589
66
A
1494.3522
9.1953
67
A
1504.5506
48.7626
68
A
1507.5194
3.3304
69
A
1538.4430
163.7813
70
A
1561.5760
268.8200
71
A
1602.2040
19.0171
72
A
1603.7371
39.5649
73
A
1622.3509
161.4821
74
A
1644.3937
11.1887
75
A
1669.5949
50.2820
76
A
3007.5808
74.5189
77
A
3065.5478
33.0098
78
A
3105.3012
20.1013
79
A
3132.9565
22.1150
80
A
3174.1101
3.2697
81
A
3176.7411
3.7226
82
A
3182.1591
3.4948
83
A
3190.3904
8.0356
84
A
3191.6691
4.1200
85
A
3205.6181
3.5363
86
A
3206.0105
11.2134
87
A
3216.9139
1.7251
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Make no judgements where you have no compassion. -- Anne McCaffrey