WebMO Job Summary
385057: C11H12O3 nucleophilic acyl substitution product C1 conformer 3, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
11
H
12
O
3
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-652.287869682 Hartree
ZPE
0.206741 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-652.067188 Hartree
Enthalpy
-652.066244 Hartree
Free Energy
-652.124132 Hartree
C
v
50.464 cal/mol-K
Entropy
121.835 cal/mol-K
Dipole Moment
2.5490 Debye
Server
class (386640)
CPU time
34129.5 sec
Geometry Sequence Energies
Step
Energy (au)
0
-652.285089568
1
-652.287276068
2
-652.287354242
3
-652.287247078
4
-652.287437419
5
-652.287442895
6
-652.287457742
7
-652.287491983
8
-652.287503505
9
-652.287534094
10
-652.287469252
11
-652.287659749
12
-652.287701368
13
-652.287741282
14
-652.287805248
15
-652.287845557
16
-652.287859981
17
-652.287862525
18
-652.287863184
19
-652.287868874
20
-652.287869410
21
-652.287869682
22
-652.287869682
23
-652.287869682
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.67060
0.05572521774
b
0.31408
0.01047658110
c
0.27752
0.00925707077
Partial Charges
Atom
Symbol
Charge
1
C
-0.526444
2
C
0.501236
3
C
0.776694
4
C
0.445022
5
C
-0.059748
6
C
-0.001373
7
C
-0.277252
8
C
-0.869859
9
H
0.097096
10
H
0.091319
11
H
0.104068
12
O
-0.375318
13
C
0.267035
14
C
-0.041601
15
C
-0.481659
16
H
0.118880
17
H
0.135009
18
H
0.129875
19
H
0.128322
20
H
0.132285
21
O
-0.398397
22
H
0.132982
23
O
-0.462321
24
H
0.151888
25
H
0.140570
26
H
0.141691
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
21.6753
0.7502
2
A
42.9876
0.5019
3
A
44.6535
6.6800
4
A
60.9240
2.2303
5
A
94.6399
2.2635
6
A
150.2637
0.0850
7
A
150.9793
0.1091
8
A
185.7760
1.9492
9
A
207.9182
0.3429
10
A
230.5488
1.1694
11
A
265.3976
2.9861
12
A
314.2841
6.6649
13
A
360.4098
4.5863
14
A
411.7931
6.6022
15
A
430.2694
0.3556
16
A
488.6858
1.3105
17
A
513.4277
5.7362
18
A
574.7226
2.7410
19
A
595.0111
29.3538
20
A
598.3812
0.1226
21
A
629.8988
1.4120
22
A
683.6631
0.6942
23
A
700.3592
25.5755
24
A
728.9432
6.0598
25
A
796.9253
15.9646
26
A
812.2117
9.5130
27
A
860.3577
14.7730
28
A
895.2515
38.2803
29
A
923.2872
0.5010
30
A
949.9915
20.7257
31
A
980.2713
20.9640
32
A
986.4172
0.2866
33
A
1016.1517
13.2802
34
A
1022.1832
0.1492
35
A
1048.0926
0.6511
36
A
1084.7038
3.0766
37
A
1092.1073
88.3657
38
A
1112.1305
1.5539
39
A
1117.3605
11.5429
40
A
1151.1654
610.7641
41
A
1187.6305
42.0392
42
A
1206.1515
68.8591
43
A
1276.2271
312.9321
44
A
1286.6651
0.1141
45
A
1305.4761
1.1488
46
A
1347.1502
1.8367
47
A
1382.3801
53.7523
48
A
1386.7813
32.2034
49
A
1423.8165
4.7177
50
A
1461.7456
19.8923
51
A
1469.6205
54.5636
52
A
1470.7334
28.6405
53
A
1479.6541
10.9215
54
A
1495.1517
8.0511
55
A
1503.2100
12.2413
56
A
1516.4993
22.7812
57
A
1620.4443
30.2850
58
A
1639.3957
10.2766
59
A
1740.4284
199.7539
60
A
1807.9991
191.9792
61
A
3033.5886
2.4902
62
A
3036.0906
10.8604
63
A
3043.2505
25.6877
64
A
3060.7657
2.1923
65
A
3088.7596
6.2964
66
A
3105.6826
20.2387
67
A
3112.1348
19.3867
68
A
3140.7781
11.1183
69
A
3176.2088
5.3627
70
A
3197.1913
7.5779
71
A
3205.1774
5.0860
72
A
3207.7064
1.9761
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN