WebMO Job Summary
350807: Isoleucine, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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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
-438.971354303 Hartree
MP2 Energy
-440.28145480005 Hartree
ZPE
0.198151 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-440.073072 Hartree
Enthalpy
-440.072128 Hartree
Free Energy
-440.118708 Hartree
C
v
37.375 cal/mol-K
Entropy
98.036 cal/mol-K
Dipole Moment
7.2366 Debye
Server
batch (360145)
CPU time
12665.5 sec
Geometry Sequence Energies
Step
Energy
0
-438.966558421
1
-438.968987544
2
-438.971204992
3
-438.970519503
4
-438.971114701
5
-438.971315747
6
-438.971418830
7
-438.971279829
8
-438.971348674
9
-438.971361698
10
-438.971354303
11
-438.971354303
12
-438.971354303
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.37415
0.07919311966
b
1.11121
0.03706597582
c
0.95415
0.03182701814
Partial Charges
Atom
Symbol
Charge
1
C
-0.184034
2
C
-0.084600
3
C
0.819273
4
O
-0.759817
5
H
0.529611
6
O
-0.640999
7
N
-0.937522
8
H
0.389248
9
H
0.390312
10
H
0.226438
11
C
-0.308482
12
C
-0.492496
13
H
0.168311
14
H
0.166436
15
H
0.160795
16
H
0.164925
17
H
0.180431
18
C
-0.511302
19
H
0.184735
20
H
0.170444
21
H
0.181159
22
H
0.187134
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
64.6418
2.4519
2
A
77.9982
1.0673
3
A
115.4319
3.0299
4
A
171.3249
8.0819
5
A
224.7395
2.2509
6
A
235.5638
0.4329
7
A
270.0410
0.3560
8
A
298.7000
51.3858
9
A
320.9328
2.1221
10
A
359.8621
17.2005
11
A
370.7081
2.3738
12
A
452.6764
0.6233
13
A
498.3178
6.7018
14
A
550.2220
4.3836
15
A
679.7559
12.8726
16
A
767.1235
11.6886
17
A
804.7023
16.3725
18
A
831.9527
14.1867
19
A
885.9490
3.3852
20
A
925.3034
162.6216
21
A
944.4134
8.5133
22
A
987.4682
196.3765
23
A
1006.6806
46.8380
24
A
1042.2684
0.5901
25
A
1080.1732
5.3292
26
A
1131.1686
5.3485
27
A
1134.7343
9.0070
28
A
1155.4253
10.1225
29
A
1235.8984
13.6240
30
A
1240.5543
5.9382
31
A
1289.6643
9.1719
32
A
1316.8489
3.6844
33
A
1339.8468
4.4975
34
A
1379.3524
16.3807
35
A
1397.3567
11.6791
36
A
1420.7724
64.7467
37
A
1436.7994
30.0669
38
A
1455.0852
376.4803
39
A
1464.9341
53.3054
40
A
1470.0325
149.8514
41
A
1539.0140
0.2677
42
A
1550.1651
9.5690
43
A
1553.4487
11.0691
44
A
1561.3328
16.0046
45
A
1568.7194
3.7147
46
A
1702.0823
76.8595
47
A
1837.9580
391.1703
48
A
3064.6361
32.0734
49
A
3097.8826
24.3934
50
A
3102.5021
28.8467
51
A
3105.3392
24.0625
52
A
3107.3138
28.7094
53
A
3159.1812
15.2122
54
A
3187.2584
45.6836
55
A
3191.3529
29.3165
56
A
3198.3939
44.0816
57
A
3207.6746
27.5446
58
A
3269.7102
498.8225
59
A
3522.9914
8.6682
60
A
3615.7216
23.3085
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
OLD HORSE! OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835.