WebMO Job Summary
324308: Methyl butanoate, 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
O
2
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-347.016886141 Hartree
ZPE
0.147778 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-346.860414 Hartree
Enthalpy
-346.859470 Hartree
Free Energy
-346.903206 Hartree
C
v
28.992 cal/mol-K
Entropy
92.051 cal/mol-K
Dipole Moment
1.5771 Debye
Server
batch (332062)
CPU time
590.7 sec
Geometry Sequence Energies
Step
Energy
0
-346.985250884
1
-347.013261806
2
-347.016624572
3
-347.016488525
4
-347.016734665
5
-347.012603213
6
-347.016859691
7
-347.016781663
8
-347.016882278
9
-347.016884505
10
-347.016885172
11
-347.016886102
12
-347.016886141
13
-347.016886141
14
-347.016886141
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
8.33490
0.27802233771
b
1.18660
0.03958071554
c
1.06612
0.03556193532
Partial Charges
Atom
Symbol
Charge
1
C
-0.447251
2
C
-0.242653
3
C
-0.353209
4
C
0.617203
5
O
-0.453859
6
C
-0.217014
7
H
0.162834
8
H
0.168884
9
H
0.168890
10
O
-0.477652
11
H
0.169133
12
H
0.169132
13
H
0.151642
14
H
0.151642
15
H
0.148306
16
H
0.141985
17
H
0.141985
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
35.3358
0.1098
2
A
81.7022
0.0329
3
A
133.9447
0.3847
4
A
148.9253
1.3929
5
A
179.2967
6.8828
6
A
246.9737
0.0177
7
A
307.2515
14.1080
8
A
339.2703
5.8865
9
A
434.3640
1.8238
10
A
583.8290
3.3084
11
A
705.2604
6.3350
12
A
755.8965
7.9625
13
A
895.7917
1.0336
14
A
900.0731
4.6593
15
A
919.0618
8.4593
16
A
1033.1951
20.9159
17
A
1059.0095
1.1551
18
A
1136.1850
1.9114
19
A
1140.9684
7.6565
20
A
1185.5979
0.9662
21
A
1211.8674
133.5862
22
A
1229.3387
227.5481
23
A
1267.0727
0.1114
24
A
1339.3198
0.0172
25
A
1349.0784
73.0567
26
A
1426.3916
42.9571
27
A
1443.5884
1.4580
28
A
1492.2614
7.1890
29
A
1494.0828
13.8201
30
A
1513.6696
5.7261
31
A
1519.1941
3.6141
32
A
1525.9636
7.9506
33
A
1530.4051
6.2207
34
A
1538.2401
4.8913
35
A
1826.4320
192.4803
36
A
3041.1089
21.9559
37
A
3044.2063
13.3181
38
A
3062.9680
23.0742
39
A
3070.1103
3.6339
40
A
3073.6032
31.9941
41
A
3090.2024
0.0003
42
A
3113.4735
65.4385
43
A
3116.5365
38.7504
44
A
3146.9504
23.8727
45
A
3179.0483
19.2058
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU