WebMO Job Summary

4: C2F2, Molecular Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=FULL Geom=Connectivity
Stoichiometry C2F2
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

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

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