WebMO Job Summary
324307: Methyl 2-methylpropanoate, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
5
H
10
O
2
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-347.016844411 Hartree
ZPE
0.147612 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-346.860543 Hartree
Enthalpy
-346.859599 Hartree
Free Energy
-346.903044 Hartree
C
v
29.542 cal/mol-K
Entropy
91.438 cal/mol-K
Dipole Moment
1.7011 Debye
Server
batch (332061)
CPU time
639.6 sec
Geometry Sequence Energies
Step
Energy
0
-346.986146303
1
-347.013664648
2
-347.015080167
3
-347.002268298
4
-347.016064811
5
-347.016738713
6
-347.016607390
7
-347.016804390
8
-347.016828177
9
-347.016842230
10
-347.016844301
11
-347.016844411
12
-347.016844411
13
-347.016844411
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.68699
0.15634115786
b
1.78084
0.05940242833
c
1.46532
0.04887781400
Partial Charges
Atom
Symbol
Charge
1
C
-0.437047
2
C
-0.160739
3
C
-0.451617
4
H
0.161985
5
H
0.152420
6
H
0.155809
7
C
0.622038
8
O
-0.456177
9
C
-0.217415
10
H
0.162561
11
H
0.168585
12
H
0.169763
13
O
-0.480371
14
H
0.153919
15
H
0.153159
16
H
0.163732
17
H
0.139397
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
25.2458
0.6994
2
A
127.1807
1.2664
3
A
142.9470
1.0391
4
A
205.7997
2.4569
5
A
213.5459
0.0710
6
A
247.5657
1.9642
7
A
298.1852
3.6107
8
A
326.9771
10.9990
9
A
356.1513
8.1819
10
A
476.3115
0.5292
11
A
638.1557
3.1606
12
A
755.5251
6.2388
13
A
838.0451
8.0842
14
A
909.3372
8.2735
15
A
946.9172
1.6649
16
A
982.7096
1.7143
17
A
1027.0271
10.4493
18
A
1127.1004
8.7472
19
A
1142.1169
17.3058
20
A
1185.3275
0.9632
21
A
1196.3631
137.3687
22
A
1218.1714
0.9840
23
A
1235.5348
241.0338
24
A
1347.8635
9.4898
25
A
1392.3381
37.2853
26
A
1427.5049
4.1021
27
A
1447.3922
8.9060
28
A
1492.3661
6.2645
29
A
1513.1118
5.9782
30
A
1518.0456
2.7856
31
A
1519.7377
0.4610
32
A
1525.5699
7.5638
33
A
1530.7494
9.1091
34
A
1543.1157
14.9165
35
A
1822.8663
191.0273
36
A
3051.8710
13.6662
37
A
3055.6379
20.8932
38
A
3060.7413
21.4481
39
A
3073.7215
30.1641
40
A
3120.0954
15.8740
41
A
3127.6037
31.7190
42
A
3136.8476
22.7423
43
A
3138.5950
26.7248
44
A
3147.2901
23.6801
45
A
3179.0124
18.8007
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK.