WebMO Job Summary
128782: C14H11O3N endo transition state (B3LYP/6-31G(d)), Transition State Optimization - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity
Method
B3LYP
Stoichiometry
C
14
H
11
NO
3
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-820.469155665 Hartree
Dipole Moment
2.6977 Debye
Server
class (129569)
CPU time
3947.1 sec
Geometry Sequence Energies
Step
Energy (au)
0
-820.468595652
1
-820.469132559
2
-820.467723967
3
-820.467453272
4
-820.467540143
5
-820.468101586
6
-820.468455291
7
-820.468813261
8
-820.469057403
9
-820.469150097
10
-820.469153306
11
-820.469155359
12
-820.469155494
13
-820.469155629
14
-820.469155477
15
-820.469155665
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.9530860
0.03179152692
b
0.3038704
0.01013602550
c
0.2792298
0.00931410356
Partial Charges
Atom
Symbol
Charge
1
C
0.617991
2
O
-0.495970
3
N
-0.614417
4
C
0.613119
5
O
-0.492668
6
C
-0.244533
7
H
0.175836
8
C
-0.246229
9
H
0.176160
10
C
0.301085
11
C
-0.140587
12
C
-0.147192
13
C
-0.120718
14
C
-0.145940
15
C
-0.141831
16
H
0.148168
17
H
0.131510
18
H
0.129169
19
H
0.133241
20
H
0.162480
21
C
-0.122913
22
H
0.175180
23
C
0.064015
24
H
0.174203
25
O
-0.374082
26
C
0.068188
27
C
-0.126694
28
H
0.169799
29
H
0.173630
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