WebMO Job Summary
93699: C5H11N imine of ethylamine and acetone Cs, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method
B3LYP
Stoichiometry
C
5
H
11
N
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-251.899115582 Hartree
ZPE
0.153293 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-251.737697 Hartree
Enthalpy
-251.736752 Hartree
Free Energy
-251.778518 Hartree
C
v
27.708 cal/mol-K
Entropy
87.904 cal/mol-K
Dipole Moment
1.8966 Debye
Server
class (94459)
CPU time
157.7 sec
Geometry Sequence Energies
Step
Energy (au)
0
-251.899115195
1
-251.899115582
2
-251.899115582
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
7.12961
0.23781819088
b
1.96040
0.06539190522
c
1.59854
0.05332155487
Partial Charges
Atom
Symbol
Charge
1
C
-0.502273
2
C
0.323148
3
C
-0.524850
4
H
0.170187
5
H
0.170187
6
H
0.156154
7
N
-0.398751
8
C
-0.141092
9
C
-0.432162
10
H
0.130960
11
H
0.151194
12
H
0.151194
13
H
0.132548
14
H
0.132548
15
H
0.173555
16
H
0.153727
17
H
0.153727
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
33.71 (35.1098)
0.4864
2
A"
84.18 (87.6869)
0.3463
3
A"
175.91 (183.2444)
2.1424
4
A'
189.02 (196.9001)
0.4468
5
A"
208.23 (216.9067)
0.1366
6
A"
291.28 (303.4211)
3.5819
7
A'
328.02 (341.6863)
0.6743
8
A'
416.93 (434.3027)
6.1118
9
A"
487.48 (507.7889)
0.8295
10
A'
519.72 (541.3759)
3.3870
11
A"
762.08 (793.8333)
0.6417
12
A'
762.41 (794.1756)
0.2882
13
A'
876.61 (913.1365)
3.7304
14
A"
910.53 (948.4686)
0.0135
15
A'
932.68 (971.5452)
2.6566
16
A'
1000.16 (1041.8327)
7.0876
17
A"
1069.19 (1113.7411)
3.0298
18
A'
1079.71 (1124.6977)
2.4780
19
A'
1091.51 (1136.9899)
0.5111
20
A"
1095.27 (1140.9088)
2.6770
21
A'
1218.29 (1269.0498)
34.2724
22
A"
1265.98 (1318.7289)
0.4719
23
A'
1340.52 (1396.3719)
43.2059
24
A'
1366.27 (1423.1993)
17.5093
25
A'
1371.25 (1428.3831)
2.8346
26
A'
1384.15 (1441.8220)
14.8418
27
A'
1435.13 (1494.9277)
7.8390
28
A'
1442.38 (1502.4751)
12.2472
29
A"
1450.98 (1511.4336)
5.6382
30
A'
1453.26 (1513.8168)
3.4987
31
A"
1454.91 (1515.5316)
7.0232
32
A"
1458.86 (1519.6424)
6.1491
33
A'
1472.27 (1533.6193)
2.8177
34
A'
1674.96 (1744.7498)
103.2208
35
A'
2862.99 (2982.2807)
40.1229
36
A"
2892.09 (3012.5915)
39.3919
37
A'
2912.62 (3033.9782)
20.0154
38
A'
2920.99 (3042.7023)
8.4805
39
A'
2930.54 (3052.6507)
29.7312
40
A"
2959.27 (3082.5741)
20.0676
41
A"
2971.05 (3094.8411)
13.2315
42
A'
2996.24 (3121.0822)
35.4071
43
A"
3003.82 (3128.9770)
33.4584
44
A'
3010.14 (3135.5582)
21.6174
45
A'
3032.95 (3159.3219)
13.1812
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR.