WebMO Job Summary
2425: CHN, IRC Calculation - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N HF/6-31G(d) IRC=(CalcFC) Geom=Connectivity
Stoichiometry
CHN
Symmetry
CS
Basis
6-31G(d)
RHF Energy
-92.8119538556 Hartree
Dipole Moment
1.4053 Debye
Server
pauling.cs.moravian.edu (2590)
CPU time
37.3 sec
Geometry Sequence Energies
Step
Energy
-10
-92.8119538556
-9
-92.8095688454
-8
-92.8070529283
-7
-92.8044238409
-6
-92.8017524202
-5
-92.7991572907
-4
-92.7967811362
-3
-92.7947652159
-2
-92.7932316194
-1
-92.7922747913
0
-92.7919534580
1
-92.7922968769
2
-92.7933030782
3
-92.7949493601
4
-92.7971876231
5
-92.7999568263
6
-92.8031856174
7
-92.8067973071
8
-92.8107137668
9
-92.8148586727
10
-92.8191598942
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
468.4700435
15.62647861875
b
55.6991984
1.85792527176
c
49.7804980
1.66049867739
Partial Charges
Atom
Symbol
Charge
1
C
0.082540
2
N
-0.432913
3
H
0.350373