WebMO Job Summary
351353: C6H11O2(+1) protonated ethyl 2-butenoate, 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
6
H
11
O
2
(1+)
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-385.44817233 Hartree
ZPE
0.164477 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-385.273898 Hartree
Enthalpy
-385.272954 Hartree
Free Energy
-385.318798 Hartree
C
v
34.053 cal/mol-K
Entropy
96.487 cal/mol-K
Dipole Moment
1.8647 Debye
Server
batch (360717)
CPU time
597.6 sec
Geometry Sequence Energies
Step
Energy
0
-385.427696111
1
-385.444695588
2
-385.447704521
3
-385.448150346
4
-385.448169505
5
-385.448172330
6
-385.448172330
7
-385.448172330
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
6.19392
0.20660693205
b
0.82641
0.02756607039
c
0.73934
0.02466172781
Partial Charges
Atom
Symbol
Charge
1
C
-0.519336
2
C
-0.020746
3
C
-0.180387
4
C
0.671169
5
O
-0.531267
6
H
0.473269
7
O
-0.396461
8
C
-0.134709
9
C
-0.468984
10
H
0.206523
11
H
0.204761
12
H
0.204761
13
H
0.205433
14
H
0.205433
15
H
0.216385
16
H
0.215043
17
H
0.223273
18
H
0.202565
19
H
0.223273
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
55.0158
0.2288
2
A"
92.0434
4.6815
3
A'
116.9400
0.2637
4
A"
132.6962
1.8736
5
A"
207.1221
0.0489
6
A"
207.3523
1.2896
7
A'
239.4132
0.9209
8
A"
266.5906
0.2635
9
A'
344.0636
8.2184
10
A'
390.6003
2.6994
11
A'
459.9295
1.0005
12
A"
486.1546
114.0596
13
A'
694.1812
40.7958
14
A"
699.2385
9.3275
15
A"
838.9906
2.1811
16
A'
840.7236
33.2244
17
A"
848.6263
12.4432
18
A'
927.2970
16.2973
19
A"
991.1849
36.2091
20
A'
997.6641
28.2034
21
A'
1035.3259
101.3961
22
A"
1085.9940
0.0799
23
A'
1137.6316
25.9619
24
A'
1157.1218
17.9408
25
A"
1175.4568
7.5349
26
A'
1184.8455
271.0664
27
A'
1313.9125
98.2609
28
A"
1320.1437
2.5058
29
A'
1349.1021
4.9379
30
A'
1393.6941
153.9629
31
A'
1421.7621
30.5545
32
A'
1446.0685
35.2725
33
A"
1484.0366
15.1140
34
A'
1493.9978
19.4015
35
A"
1509.2276
13.1811
36
A'
1517.6106
87.8870
37
A'
1524.1600
57.9490
38
A'
1539.3948
203.2885
39
A'
1581.7854
411.5984
40
A'
1683.8044
500.4042
41
A'
3041.0296
9.6241
42
A'
3061.8862
8.2114
43
A'
3081.0274
1.0683
44
A"
3087.1123
0.0513
45
A"
3122.3872
5.7493
46
A'
3156.4111
2.0858
47
A'
3160.4298
6.4175
48
A"
3171.5061
5.1693
49
A'
3190.3364
1.5548
50
A'
3233.7258
2.8830
51
A'
3700.2403
185.1138
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973.