WebMO Job Summary
395: Cl2Ni, Molecular Orbitals - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) SP GFINPUT POP=FULL Geom=Connectivity
Stoichiometry
Cl
2
Ni
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-2428.53171853 Hartree
Dipole Moment
1.4824 Debye
Server
localhost (9686)
CPU time
2 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
69.5641993
2.32041191977
b
1.7191601
0.05734500833
c
1.6776987
0.05596200489
Molecular Orbitals
Show all
Orbital
Symmetry
Occupancy
Spin
Energy
Actions
1
A1
2
-
-299.9232 Ha
2
B2
2
-
-101.55275 Ha
3
A1
2
-
-101.55275 Ha
4
A1
2
-
-35.87656 Ha
5
B2
2
-
-31.32175 Ha
6
A1
2
-
-31.31822 Ha
7
B1
2
-
-31.27291 Ha
8
B2
2
-
-9.4702 Ha
9
A1
2
-
-9.47019 Ha
10
A1
2
-
-7.23013 Ha
11
B2
2
-
-7.23013 Ha
12
A1
2
-
-7.22759 Ha
13
B2
2
-
-7.22757 Ha
14
B1
2
-
-7.22483 Ha
15
A2
2
-
-7.22481 Ha
16
A1
2
-
-4.09309 Ha
17
B2
2
-
-2.7111 Ha
18
A1
2
-
-2.70134 Ha
19
B1
2
-
-2.62609 Ha
20
A1
2
-
-0.8227 Ha
21
B2
2
-
-0.81424 Ha
22
A1
2
-
-0.44084 Ha
23
B2
2
-
-0.3791 Ha
24
A2
2
-
-0.37076 Ha
25
A1
2
-
-0.3596 Ha
26
B2
2
-
-0.35287 Ha
27
B1
2
-
-0.34372 Ha
28
A1
2
-
-0.33123 Ha
29
B1
2
-
-0.3152 Ha
30
A1
2
-
-0.29126 Ha
31
A2
2
-
-0.28772 Ha
32
B2
0
-
-0.20728 Ha
33
A1
0
-
-0.05671 Ha
34
B1
0
-
0.00221 Ha
35
A1
0
-
0.01499 Ha
36
B2
0
-
0.05259 Ha
37
A1
0
-
0.11858 Ha
38
A1
0
-
0.17703 Ha
39
B1
0
-
0.17951 Ha
40
B2
0
-
0.33073 Ha
41
A1
0
-
0.40826 Ha
42
B2
0
-
0.43293 Ha
43
A2
0
-
0.44385 Ha
44
B2
0
-
0.47216 Ha
45
A1
0
-
0.50315 Ha
46
B1
0
-
0.52017 Ha
47
A1
0
-
0.57882 Ha
48
B2
0
-
0.61501 Ha
49
B2
0
-
0.82348 Ha
50
A2
0
-
0.82758 Ha
51
A1
0
-
0.85184 Ha
52
B2
0
-
0.85681 Ha
53
B1
0
-
0.85686 Ha
54
A2
0
-
0.85688 Ha
55
A1
0
-
0.85774 Ha
56
B1
0
-
0.87369 Ha
57
A1
0
-
0.94581 Ha
58
B2
0
-
1.11814 Ha
59
A1
0
-
1.12776 Ha
60
A1
0
-
1.76309 Ha
61
B1
0
-
1.76469 Ha
62
A2
0
-
1.81877 Ha
63
B2
0
-
1.89269 Ha
64
A1
0
-
2.07232 Ha
65
B2
0
-
2.28007 Ha
66
A2
0
-
2.2818 Ha
67
B1
0
-
2.28713 Ha
68
A1
0
-
2.28954 Ha
69
B1
0
-
2.32092 Ha
70
A1
0
-
2.35927 Ha
71
B2
0
-
2.441 Ha
72
A1
0
-
4.24702 Ha
73
B2
0
-
4.27738 Ha
74
A1
0
-
32.47686 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Quote
ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN