WebMO Job Summary
350793: Isoleucine Zwitterion, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry
C
6
H
13
NO
2
Symmetry
C1
Basis
6-31G(d)
RHF Energy
-438.963447585 Hartree
MP2 Energy
-440.27812165127 Hartree
ZPE
0.199320 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-440.068515 Hartree
Enthalpy
-440.067571 Hartree
Free Energy
-440.114557 Hartree
C
v
36.970 cal/mol-K
Entropy
98.890 cal/mol-K
Dipole Moment
12.6946 Debye
Server
batch (360130)
CPU time
15474.3 sec
Geometry Sequence Energies
Step
Energy
0
-438.912289746
1
-438.947802628
2
-438.942229233
3
-438.952130188
4
-438.958435971
5
-438.959361443
6
-438.961182294
7
-438.961871750
8
-438.962738752
9
-438.963274565
10
-438.963101035
11
-438.962481798
12
-438.962889224
13
-438.963124668
14
-438.963249162
15
-438.963363115
16
-438.963490412
17
-438.963456849
18
-438.963447585
19
-438.963447585
20
-438.963447585
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.41281
0.08048267845
b
1.09856
0.03664401724
c
0.94900
0.03165523263
Partial Charges
Atom
Symbol
Charge
1
C
-0.185317
2
C
-0.113019
3
N
-0.890535
4
H
0.494170
5
H
0.467982
6
H
0.463130
7
C
0.807945
8
O
-0.802341
9
O
-0.750577
10
H
0.245997
11
C
-0.310632
12
C
-0.493739
13
H
0.168842
14
H
0.167043
15
H
0.160510
16
H
0.163865
17
H
0.192261
18
C
-0.508181
19
H
0.186906
20
H
0.178505
21
H
0.169247
22
H
0.187939
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
49.5550
1.8050
2
A
75.7404
6.4667
3
A
108.6037
10.5849
4
A
173.7348
23.1265
5
A
216.2404
1.4656
6
A
228.6611
0.0450
7
A
270.2455
5.1493
8
A
272.6435
1.7178
9
A
313.4329
3.4800
10
A
356.0085
57.3229
11
A
367.9219
10.8000
12
A
452.1896
22.7887
13
A
502.6709
3.6636
14
A
546.2424
54.7957
15
A
688.7191
9.0045
16
A
786.4172
21.4717
17
A
810.0947
14.9150
18
A
836.6060
20.1586
19
A
886.7717
56.4638
20
A
941.5622
11.3053
21
A
1000.6516
17.2865
22
A
1023.2263
15.1738
23
A
1045.7728
10.2411
24
A
1083.1654
33.3613
25
A
1117.4075
30.4190
26
A
1126.9105
32.7043
27
A
1140.0466
28.5576
28
A
1226.0225
9.9256
29
A
1239.3506
0.3106
30
A
1301.7142
4.1883
31
A
1327.0106
5.4624
32
A
1357.1155
171.8926
33
A
1375.2076
36.3677
34
A
1410.6814
50.4380
35
A
1424.7909
58.5926
36
A
1442.2757
36.2468
37
A
1460.2623
430.7717
38
A
1464.4105
48.8950
39
A
1472.0836
21.7337
40
A
1537.1555
3.6042
41
A
1547.6418
12.1193
42
A
1553.4086
8.6678
43
A
1560.2167
18.5451
44
A
1568.5795
2.5286
45
A
1672.3542
46.9964
46
A
1720.8065
59.4037
47
A
1777.5875
440.1688
48
A
3054.2543
16.9359
49
A
3065.8989
425.4707
50
A
3099.1507
39.1162
51
A
3102.0542
29.1720
52
A
3107.0128
15.6538
53
A
3170.4776
3.1576
54
A
3173.5459
11.6731
55
A
3187.5211
37.8632
56
A
3188.9393
39.4431
57
A
3198.6512
52.1406
58
A
3209.5871
25.4778
59
A
3499.2665
104.9486
60
A
3574.9119
122.6332
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, YOU FIND OUT IT'S YOUR LEASH.