WebMO Job Summary
199048: C15H14O Suzuki 4-methylboronic acid & 4′-bromoacetophenone, Coordinate Scan - 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(AddRedundant) NOSYMMETRY Geom=Connectivity
Method
B3LYP
Stoichiometry
C
15
H
14
O
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-655.45638241 Hartree
Dipole Moment
4.1693 Debye
Server
class (200116)
CPU time
221864.4 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.2434236
0.07483255633
b
0.2019142
0.00673513274
c
0.1856691
0.00619325453
Partial Charges
Atom
Symbol
Charge
1
C
-0.418774
2
C
0.667385
3
C
0.609644
4
C
-0.551770
5
C
-0.782492
6
C
0.861898
7
C
-0.151228
8
C
-0.338983
9
H
0.082854
10
H
0.124798
11
C
0.492273
12
O
-0.470539
13
C
-0.510900
14
H
0.139278
15
H
0.150016
16
H
0.139388
17
H
0.091887
18
H
0.079797
19
C
-0.366365
20
C
0.609362
21
C
-0.367587
22
C
-0.384260
23
H
0.083033
24
H
0.079814
25
C
-0.419448
26
H
0.124012
27
H
0.142772
28
H
0.124290
29
H
0.079199
30
H
0.080646
Coordinate Scan
Coordinate
Energy (au)
-0.000002
-655.456379
12.000142
-655.457251
24.000079
-655.458503
36.000071
-655.459115
47.999931
-655.458805
59.999902
-655.457805
71.999865
-655.456551
83.999976
-655.455676
96.000096
-655.455677
108.000135
-655.456574
120.000061
-655.457834
132.000105
-655.458825
143.999956
-655.459109
155.999902
-655.458488
167.999880
-655.457224
-179.999954
-655.456385
-167.999890
-655.457242
-156.000012
-655.458502
-143.999955
-655.459112
-132.000052
-655.458805
-120.000150
-655.45781
-107.999970
-655.456551
-96.000004
-655.455668
-83.999902
-655.455679
-71.999885
-655.456573
-59.999947
-655.457824
-47.999949
-655.458819
-36.000052
-655.459108
-24.000095
-655.458484
-12.000122
-655.457225
-0.000005
-655.456382
Animation speed
Loop
None
Loop
Cycle
Quote
CHRISTMAS IS ON TOP OF A STEEP HILL. THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS