WebMO Job Summary
2073: C6H10_Transition State_JM, Transition State Optimization - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N HF/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity
Stoichiometry
C
6
H
10
Symmetry
C1
Basis
6-31G(d)
RHF Energy
-232.879605562 Hartree
Dipole Moment
0.5064 Debye
Server
pauling.cs.moravian.edu (22804)
CPU time
131.1 sec
Geometry Sequence Energies
Step
Energy
0
-232.873923899
1
-232.879892041
2
-232.880650273
3
-232.883821096
4
-232.878989422
5
-232.879429841
6
-232.879552093
7
-232.879592842
8
-232.879604263
9
-232.879605313
10
-232.879568763
11
-232.879605489
12
-232.879605562
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.4410260
0.14813668194
b
3.5970881
0.11998594374
c
2.3357428
0.07791199337
Partial Charges
Atom
Symbol
Charge
1
C
-0.398117
2
C
-0.152439
3
C
-0.152459
4
C
-0.398084
5
H
0.180315
6
H
0.195106
7
H
0.177531
8
H
0.177544
9
H
0.195094
10
H
0.180303
11
C
-0.372804
12
C
-0.372736
13
H
0.189076
14
H
0.181294
15
H
0.189084
16
H
0.181291
Quote
THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE