WebMO Job Summary
123: C7H3O5Cr_carbyne +1, Geometry Optimization - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT Geom=Connectivity
Stoichiometry
C
7
H
3
CrO
5
(1+)
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-1688.83049687 Hartree
Dipole Moment
2.5823 Debye
Server
10.50.25.25 (15272)
CPU time
3383 sec
Geometry Sequence Energies
Step
Energy
0
-1688.74867460
1
-1688.78591762
2
-1688.82284600
3
-1688.82532296
4
-1688.82425927
5
-1688.82787716
6
-1688.82910221
7
-1688.83043894
8
-1688.83047537
9
-1688.83048707
10
-1688.83049316
11
-1688.83049652
12
-1688.83049687
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.6323598
0.02109325245
b
0.6219363
0.02074556192
c
0.6217225
0.02073843032
Partial Charges
Atom
Symbol
Charge
1
Cr
0.202044
2
C
0.343860
3
O
-0.233647
4
C
0.020472
5
C
-0.619887
6
H
0.260233
7
H
0.260247
8
H
0.260257
9
C
0.344027
10
O
-0.233415
11
C
0.343918
12
O
-0.233542
13
C
0.343754
14
O
-0.233835
15
C
0.364323
16
O
-0.188808
Quote
If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France