WebMO Job Summary
567543: 8. Exo TState IRC (C9H8O3), IRC Calculation - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N M062X/cc-pVTZ IRC=(CalcFC) Geom=Connectivity
Stoichiometry
C
9
H
8
O
3
Symmetry
C1
Basis
CC-pVTZ
RM062X Energy
-573.374935108 Hartree
Dipole Moment
4.6782 Debye
Server
chem344 (2215645)
CPU time
106843.8 sec
Geometry Sequence Energies
Step
Energy
-10
-573.374935108
-9
-573.373286633
-8
-573.371518328
-7
-573.369675820
-6
-573.367821491
-5
-573.366015120
-4
-573.364323676
-3
-573.362822362
-2
-573.361609877
-1
-573.360791051
0
-573.360499391
1
-573.360909041
2
-573.362221976
3
-573.364635369
4
-573.368230820
5
-573.372942511
6
-573.378583924
7
-573.384899863
8
-573.391597703
9
-573.398362777
10
-573.404866778
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.4553125
0.04854399973
b
0.9403667
0.03136725674
c
0.7084939
0.02363281267
Partial Charges
Atom
Symbol
Charge
1
C
-0.341485
2
C
-0.139988
3
C
-0.172338
4
C
-0.172036
5
C
-0.140614
6
H
0.192327
7
H
0.152234
8
H
0.152412
9
H
0.192103
10
H
0.186767
11
H
0.189614
12
C
-0.176822
13
C
-0.178447
14
H
0.189592
15
C
0.315595
16
O
-0.283378
17
O
-0.186664
18
C
0.315280
19
O
-0.283393
20
H
0.189241