WebMO Job Summary
2312: HCN IK, Transition State Optimization - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N HF/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity
Stoichiometry
CHN
Symmetry
CS
Basis
6-31G(d)
RHF Energy
-92.7919534579 Hartree
Dipole Moment
1.4445 Debye
Server
pauling.cs.moravian.edu (3997)
CPU time
20.1 sec
Geometry Sequence Energies
Step
Energy
0
-92.8204856265
1
-92.8207430070
2
-92.8197685912
3
-92.8071863912
4
-92.8053590168
5
-92.8035013468
6
-92.7887017938
7
-92.7965679666
8
-92.7904262835
9
-92.7919653931
10
-92.7919313655
11
-92.7919526814
12
-92.7919534579
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
417.3891450
13.92260324975
b
56.1881858
1.87423613572
c
49.5216669
1.65186500122
Partial Charges
Atom
Symbol
Charge
1
N
-0.244443
2
C
-0.046526
3
H
0.290970
Quote
SUCCESS IS NEVER CERTAIN, FAILURE IS NEVER FINAL.