WebMO Job Summary
4: C2F2, Molecular Orbitals - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) SP GFINPUT POP=FULL Geom=Connectivity
Stoichiometry
C
2
F
2
Symmetry
D*H
Basis
6-31G(d)
RB3LYP Energy
-275.736716697 Hartree
Dipole Moment
0.0000 Debye
Server
localhost (15158)
CPU time
1.2 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
3.5073821
0.11699367367
c
3.5073821
0.11699367367
Molecular Orbitals
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Orbital
Symmetry
Occupancy
Spin
Energy
Actions
1
SGU
2
-
-24.77391 Ha
2
SGG
2
-
-24.7739 Ha
3
SGG
2
-
-10.2879 Ha
4
SGU
2
-
-10.28529 Ha
5
SGG
2
-
-1.28476 Ha
6
SGU
2
-
-1.28367 Ha
7
SGG
2
-
-0.78068 Ha
8
SGU
2
-
-0.63371 Ha
9
SGG
2
-
-0.60178 Ha
10
PIU
2
-
-0.51619 Ha
11
PIU
2
-
-0.51619 Ha
12
PIG
2
-
-0.49546 Ha
13
PIG
2
-
-0.49546 Ha
14
PIU
2
-
-0.27863 Ha
15
PIU
2
-
-0.27863 Ha
16
SGU
0
-
0.0414 Ha
17
PIG
0
-
0.09008 Ha
18
PIG
0
-
0.09008 Ha
19
SGG
0
-
0.13426 Ha
20
SGU
0
-
0.38862 Ha
21
SGG
0
-
0.49488 Ha
22
PIU
0
-
0.49563 Ha
23
PIU
0
-
0.49563 Ha
24
PIG
0
-
0.64106 Ha
25
PIG
0
-
0.64106 Ha
26
SGG
0
-
0.67148 Ha
27
SGU
0
-
0.83437 Ha
28
SGG
0
-
1.15148 Ha
29
PIU
0
-
1.16395 Ha
30
PIU
0
-
1.16395 Ha
31
SGU
0
-
1.17794 Ha
32
PIG
0
-
1.33136 Ha
33
PIG
0
-
1.33136 Ha
34
SGU
0
-
1.34613 Ha
35
PIU
0
-
1.37743 Ha
36
PIU
0
-
1.37743 Ha
37
DLTG
0
-
1.43474 Ha
38
DLTG
0
-
1.43474 Ha
39
DLTU
0
-
1.65846 Ha
40
DLTU
0
-
1.65846 Ha
41
PIG
0
-
1.77639 Ha
42
PIG
0
-
1.77639 Ha
43
DLTG
0
-
1.85231 Ha
44
DLTG
0
-
1.85231 Ha
45
SGG
0
-
1.94779 Ha
46
DLTU
0
-
2.041 Ha
47
DLTU
0
-
2.041 Ha
48
SGU
0
-
2.17305 Ha
49
PIU
0
-
2.34413 Ha
50
PIU
0
-
2.34413 Ha
51
SGG
0
-
2.45378 Ha
52
SGU
0
-
2.81835 Ha
53
SGG
0
-
3.0562 Ha
54
PIG
0
-
3.14578 Ha
55
PIG
0
-
3.14578 Ha
56
SGU
0
-
3.50408 Ha
57
SGG
0
-
4.35998 Ha
58
SGU
0
-
4.64988 Ha
59
SGG
0
-
5.49405 Ha
60
SGU
0
-
6.0233 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Quote
HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK