WebMO Job Summary
435: Cl2Ni2 twoplus, Molecular Orbitals - Gaussian
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Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) SP GFINPUT POP=FULL Geom=Connectivity
Stoichiometry
Cl
2
Ni
2
(2+)
Symmetry
D2H
Basis
6-31G(d)
RB3LYP Energy
-3935.77133338 Hartree
Dipole Moment
0.0000 Debye
Server
localhost (5778)
CPU time
2.9 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.8557522
0.09525763987
b
1.6815613
0.05609084736
c
1.0583625
0.03530317297
Molecular Orbitals
Show all
Orbital
Symmetry
Occupancy
Spin
Energy
Actions
1
B1U
2
-
-300.30861 Ha
2
AG
2
-
-300.30861 Ha
3
AG
2
-
-101.99078 Ha
4
B2U
2
-
-101.99078 Ha
5
B1U
2
-
-36.25581 Ha
6
AG
2
-
-36.25581 Ha
7
B3G
2
-
-31.6993 Ha
8
B2U
2
-
-31.69928 Ha
9
B2G
2
-
-31.67931 Ha
10
B3U
2
-
-31.67931 Ha
11
B1U
2
-
-31.674 Ha
12
AG
2
-
-31.674 Ha
13
AG
2
-
-9.9065 Ha
14
B2U
2
-
-9.90649 Ha
15
B2U
2
-
-7.6663 Ha
16
AG
2
-
-7.6663 Ha
17
B1U
2
-
-7.66306 Ha
18
B3G
2
-
-7.66306 Ha
19
B3U
2
-
-7.66215 Ha
20
B1G
2
-
-7.66214 Ha
21
B1U
2
-
-4.47857 Ha
22
AG
2
-
-4.47857 Ha
23
B3G
2
-
-3.09212 Ha
24
B2U
2
-
-3.09191 Ha
25
B2G
2
-
-3.05702 Ha
26
B3U
2
-
-3.05694 Ha
27
AG
2
-
-3.05168 Ha
28
B1U
2
-
-3.05163 Ha
29
AG
2
-
-1.25586 Ha
30
B2U
2
-
-1.23846 Ha
31
B1U
2
-
-0.82798 Ha
32
AG
2
-
-0.82583 Ha
33
B3G
2
-
-0.81018 Ha
34
B2U
2
-
-0.77707 Ha
35
B3U
2
-
-0.7732 Ha
36
B1G
2
-
-0.75647 Ha
37
AG
2
-
-0.74894 Ha
38
B1U
2
-
-0.73376 Ha
39
B2G
2
-
-0.71178 Ha
40
B1U
2
-
-0.71154 Ha
41
AG
2
-
-0.70178 Ha
42
B3U
2
-
-0.69753 Ha
43
AU
2
-
-0.68079 Ha
44
B3G
2
-
-0.66339 Ha
45
B1G
0
-
-0.63268 Ha
46
B2U
0
-
-0.60744 Ha
47
AG
0
-
-0.48079 Ha
48
B1U
0
-
-0.45394 Ha
49
B3U
0
-
-0.34509 Ha
50
B2G
0
-
-0.34261 Ha
51
B2U
0
-
-0.3186 Ha
52
AG
0
-
-0.28335 Ha
53
B3G
0
-
-0.25472 Ha
54
B1U
0
-
-0.2462 Ha
55
AG
0
-
-0.18287 Ha
56
B1U
0
-
-0.1452 Ha
57
B3U
0
-
-0.13626 Ha
58
B2U
0
-
-0.12486 Ha
59
B3G
0
-
-0.11429 Ha
60
B1U
0
-
-0.10062 Ha
61
B2G
0
-
-0.09403 Ha
62
AG
0
-
-0.08914 Ha
63
AG
0
-
0.08246 Ha
64
B1G
0
-
0.08699 Ha
65
B2U
0
-
0.13528 Ha
66
B3U
0
-
0.13959 Ha
67
B1U
0
-
0.1746 Ha
68
B3G
0
-
0.18822 Ha
69
B2U
0
-
0.21483 Ha
70
AG
0
-
0.2835 Ha
71
AG
0
-
0.41196 Ha
72
AU
0
-
0.41562 Ha
73
B1G
0
-
0.41805 Ha
74
B2G
0
-
0.4427 Ha
75
B3U
0
-
0.44288 Ha
76
B2U
0
-
0.45022 Ha
77
B3G
0
-
0.48645 Ha
78
B2U
0
-
0.52731 Ha
79
B1U
0
-
0.56413 Ha
80
AG
0
-
0.59929 Ha
81
AG
0
-
0.78825 Ha
82
B1U
0
-
0.82251 Ha
83
AU
0
-
1.36365 Ha
84
B2G
0
-
1.37144 Ha
85
AG
0
-
1.37919 Ha
86
B1U
0
-
1.39063 Ha
87
B1G
0
-
1.39482 Ha
88
B3U
0
-
1.40976 Ha
89
B1U
0
-
1.48999 Ha
90
B3G
0
-
1.55854 Ha
91
AG
0
-
1.58478 Ha
92
B2U
0
-
1.605 Ha
93
B3U
0
-
1.87523 Ha
94
B2G
0
-
1.87555 Ha
95
B3G
0
-
1.87607 Ha
96
AU
0
-
1.8819 Ha
97
B2U
0
-
1.88462 Ha
98
B2G
0
-
1.88812 Ha
99
AG
0
-
1.88833 Ha
100
B1U
0
-
1.89023 Ha
101
B1G
0
-
1.89494 Ha
102
B3U
0
-
1.89642 Ha
103
B2U
0
-
1.92929 Ha
104
B3G
0
-
1.93212 Ha
105
AG
0
-
1.934 Ha
106
B1U
0
-
1.9503 Ha
107
AG
0
-
3.84242 Ha
108
B2U
0
-
3.84461 Ha
109
B1U
0
-
32.08275 Ha
110
AG
0
-
32.09775 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Quote
\@ The archive entry for this job was punched. IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD