WebMO Job Summary
567530: 8. Endo 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
-573.377186352 Hartree
Dipole Moment
5.2052 Debye
Server
chem344 (2215632)
CPU time
116142.2 sec
Geometry Sequence Energies
Step
Energy
-10
-573.377186352
-9
-573.375675444
-8
-573.374052006
-7
-573.372348603
-6
-573.370611314
-5
-573.368889024
-4
-573.367250937
-3
-573.365775411
-2
-573.364564247
-1
-573.363722523
0
-573.363393397
1
-573.363768142
2
-573.365056100
3
-573.367447067
4
-573.370994490
5
-573.375602338
6
-573.381067254
7
-573.387129752
8
-573.393499591
9
-573.399868526
10
-573.405915757
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.3741863
0.04583792098
b
1.0518634
0.03508638633
c
0.7951060
0.02652188135
Partial Charges
Atom
Symbol
Charge
1
C
-0.286911
2
C
-0.133222
3
C
-0.202102
4
C
-0.201388
5
C
-0.133676
6
H
0.184000
7
H
0.184512
8
H
0.184973
9
H
0.183870
10
H
0.179883
11
H
0.150427
12
C
-0.206367
13
C
-0.205854
14
C
0.345490
15
O
-0.185893
16
C
0.345699
17
O
-0.299236
18
O
-0.299251
19
H
0.197314
20
H
0.197735