WebMO Job Summary
514265: C5H10N3(+1) protonated histamine 1, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
5
H
10
N
3
(1+)
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-360.568265325 Hartree
ZPE
0.161105 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-360.399271 Hartree
Enthalpy
-360.398327 Hartree
Free Energy
-360.440109 Hartree
C
v
28.675 cal/mol-K
Entropy
87.939 cal/mol-K
Dipole Moment
9.2560 Debye
Server
batch (527305)
CPU time
2281.7 sec
Geometry Sequence Energies
Step
Energy
0
-360.526793215
1
-360.560214437
2
-360.566800767
3
-360.567924226
4
-360.568145596
5
-360.568061590
6
-360.568256870
7
-360.568260679
8
-360.568265325
9
-360.568265325
10
-360.568265325
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
6.54149
0.21820061931
b
1.04694
0.03492215938
c
0.94250
0.03143841597
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
67.4287
19.0266
2
A
83.8387
7.7067
3
A
137.0945
19.0183
4
A
227.3047
0.1571
5
A
295.5130
6.3805
6
A
340.1966
18.0931
7
A
387.3339
9.1578
8
A
575.0972
112.5490
9
A
657.6416
10.0181
10
A
688.0448
1.3948
11
A
742.1238
5.7073
12
A
761.3860
6.6292
13
A
792.6642
9.8238
14
A
838.3524
20.3462
15
A
866.4692
40.7943
16
A
920.0290
9.1849
17
A
948.1158
4.8176
18
A
961.5746
5.8079
19
A
992.0114
16.7924
20
A
1096.2612
25.9852
21
A
1112.0004
8.5279
22
A
1132.3783
19.3182
23
A
1151.1092
10.4584
24
A
1254.1532
9.5711
25
A
1299.0135
13.7674
26
A
1307.1376
0.3882
27
A
1338.3407
2.6940
28
A
1345.8832
10.7379
29
A
1381.5846
10.0060
30
A
1418.3444
1.7583
31
A
1472.8312
24.7566
32
A
1509.0003
0.6649
33
A
1527.0975
12.4443
34
A
1535.7871
168.5053
35
A
1544.1115
21.6899
36
A
1615.0497
8.3313
37
A
1696.4500
56.1192
38
A
1701.2956
43.0494
39
A
3009.2515
31.4490
40
A
3093.2188
9.8110
41
A
3121.9983
2.7720
42
A
3187.8652
2.0141
43
A
3283.8139
0.6168
44
A
3295.3764
0.6923
45
A
3393.4394
51.0881
46
A
3483.4600
86.9447
47
A
3488.6313
93.4260
48
A
3640.0006
97.9437
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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