WebMO Job Summary
385323: C7H13O2N 1,2-addition product conformer 3 (THF, 298), Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
7
H
13
NO
2
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-479.831555081 Hartree
ZPE
0.193946 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-479.625371 Hartree
Enthalpy
-479.624427 Hartree
Free Energy
-479.675262 Hartree
C
v
44.612 cal/mol-K
Entropy
106.993 cal/mol-K
Dipole Moment
0.6831 Debye
Server
class (386906)
CPU time
5376.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-479.831555081
1
-479.831555081
2
-479.831555081
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.84438
0.06152189459
b
0.95544
0.03187004791
c
0.85546
0.02853507409
Partial Charges
Atom
Symbol
Charge
1
C
0.214586
2
C
0.349667
3
C
-0.342873
4
H
0.143289
5
O
-0.422795
6
H
0.263641
7
O
-0.399652
8
C
0.030338
9
C
-0.464033
10
H
0.123126
11
H
0.122753
12
H
0.122626
13
H
0.123620
14
H
0.133307
15
N
-0.184084
16
C
-0.272183
17
H
0.118288
18
H
0.144310
19
H
0.122157
20
C
-0.308586
21
H
0.114965
22
H
0.117281
23
H
0.150255
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
46.1736
0.0757
2
A
86.3318
0.2780
3
A
107.8855
4.2544
4
A
131.9416
0.7985
5
A
141.8091
1.5972
6
A
189.7877
2.5334
7
A
210.4434
1.5732
8
A
222.9201
0.0100
9
A
251.1167
0.5828
10
A
310.2729
3.7127
11
A
331.5825
5.4107
12
A
355.9554
0.8202
13
A
386.2274
28.6521
14
A
411.4750
69.2763
15
A
459.6753
2.7490
16
A
495.2103
19.9798
17
A
506.7633
25.6302
18
A
605.3448
6.4111
19
A
632.1114
3.7117
20
A
670.4053
36.2971
21
A
678.6422
38.4311
22
A
743.4343
3.1734
23
A
825.0588
0.3084
24
A
888.0122
11.4559
25
A
943.7640
51.1299
26
A
1012.3352
78.7799
27
A
1046.8921
70.3695
28
A
1060.7565
40.4840
29
A
1074.4476
144.7764
30
A
1099.5366
328.8619
31
A
1124.4400
7.6148
32
A
1145.1451
92.4622
33
A
1183.1420
1.2537
34
A
1186.2157
17.3976
35
A
1243.6886
66.0808
36
A
1296.9028
13.5343
37
A
1301.8976
3.2032
38
A
1366.2253
88.8358
39
A
1402.5164
1.6086
40
A
1422.9807
9.9283
41
A
1439.9700
0.2572
42
A
1467.7270
6.0864
43
A
1485.2922
6.0290
44
A
1487.3127
10.0733
45
A
1500.7595
5.0834
46
A
1502.0963
2.6451
47
A
1504.0277
7.4429
48
A
1520.8417
23.8650
49
A
1529.6750
3.3320
50
A
2201.2340
3.2894
51
A
2958.6142
41.3712
52
A
2968.6055
74.6278
53
A
3021.8978
25.6250
54
A
3033.0043
22.1939
55
A
3060.4698
9.2061
56
A
3072.6076
14.2425
57
A
3075.9268
51.0164
58
A
3096.8121
26.5535
59
A
3103.9264
32.5789
60
A
3134.4946
9.1032
61
A
3152.3516
8.7343
62
A
3456.9284
63.1156
63
A
3758.4343
37.1453
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
The lyf so short, the craft so long to lerne. -- Chaucer