WebMO Job Summary
198689: C8H10O2 acetophenone enol-keto TS with concerted with water, Transition State Optimization - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcall) Geom=Connectivity freq
Method
B3LYP
Stoichiometry
C
8
H
10
O
2
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-461.415243411 Hartree
ZPE
0.156165 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-461.250228 Hartree
Enthalpy
-461.249284 Hartree
Free Energy
-461.293399 Hartree
C
v
35.163 cal/mol-K
Entropy
92.848 cal/mol-K
Dipole Moment
2.0422 Debye
Server
class (199675)
CPU time
47644.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-461.200573805
1
-461.254015157
2
-461.295485989
3
-461.326185688
4
-461.364929093
5
-461.383034054
6
-461.394128570
7
-461.405372982
8
-461.411444580
9
-461.414431437
10
-461.415162352
11
-461.415242422
12
-461.415243411
13
-461.415243411
14
-461.415243411
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.29803
0.11001043929
b
0.72194
0.02408132629
c
0.61984
0.02067563688
Partial Charges
Atom
Symbol
Charge
1
C
-0.234096
2
C
-0.032132
3
C
-0.184659
4
C
0.136094
5
C
0.877380
6
C
-0.737867
7
H
0.097378
8
C
0.355020
9
C
-0.855823
10
H
0.152020
11
H
0.094392
12
O
-0.538437
13
H
0.122694
14
H
0.090643
15
H
0.090708
16
H
0.088850
17
H
0.436660
18
O
-0.645909
19
H
0.276858
20
H
0.410226
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
-1875.8929
585.4158
2
A
60.9982
1.3733
3
A
73.0772
9.7355
4
A
159.5025
6.1394
5
A
214.4322
6.0614
6
A
342.0209
0.4337
7
A
406.1502
7.0514
8
A
415.5614
0.3159
9
A
472.7934
13.0208
10
A
516.3588
24.5486
11
A
537.4093
325.1218
12
A
550.8750
11.6954
13
A
573.4229
168.4707
14
A
634.3523
1.8614
15
A
641.4203
302.0808
16
A
700.3128
46.8791
17
A
715.3684
183.0500
18
A
741.7666
26.7390
19
A
772.2373
229.1002
20
A
833.6306
8.4207
21
A
859.4255
0.6800
22
A
892.7233
488.0397
23
A
955.2324
16.5125
24
A
991.0829
10.8560
25
A
1007.7150
9.4622
26
A
1018.9401
121.9060
27
A
1043.4574
270.0932
28
A
1045.8834
111.7203
29
A
1075.4640
3665.8724
30
A
1105.2559
19.0808
31
A
1129.5884
134.9443
32
A
1185.6058
0.7240
33
A
1204.6567
32.2948
34
A
1320.9493
27.2407
35
A
1340.7871
9.3943
36
A
1354.2102
3.4373
37
A
1381.7797
28.8698
38
A
1449.4354
166.3465
39
A
1476.8672
21.2860
40
A
1510.5032
10.0413
41
A
1526.3446
13.1270
42
A
1554.6457
239.1668
43
A
1572.6978
207.2294
44
A
1624.4704
31.9442
45
A
1638.7355
7.9423
46
A
1869.2889
28.9698
47
A
3094.2916
1.3430
48
A
3163.7462
0.0376
49
A
3174.5706
9.8232
50
A
3183.7705
16.8778
51
A
3190.9274
0.8926
52
A
3198.8962
12.7505
53
A
3204.8543
3.3743
54
A
3840.1937
63.7770
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ASKING FOR EFFICIENCY AND ADAPTABILITY IN THE SAME PROGRAM IS LIKE ASKING FOR A BEAUTIFUL AND MODEST WIFE ... WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG