WebMO Job Summary

133: C6H6, 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 C6H6
Symmetry D6H
Basis 6-31G(d)
RB3LYP Energy -232.248647301 Hartree
Dipole Moment 0.0000 Debye
Server 10.50.25.25 (18888)
CPU time 4.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.6835025 0.18958123690
b 5.6835025 0.18958123690
c 2.8417512 0.09479061678

Partial Charges

Atom Symbol Charge
1 C -0.128605  
2 C -0.128605  
3 C -0.128605  
4 C -0.128605  
5 C -0.128605  
6 C -0.128605  
7 H 0.128605  
8 H 0.128605  
9 H 0.128605  
10 H 0.128605  
11 H 0.128605  
12 H 0.128605  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 A1G 2 - -10.18785 Ha
2 E1U 2 - -10.18758 Ha
3 E1U 2 - -10.18758 Ha
4 E2G 2 - -10.18703 Ha
5 E2G 2 - -10.18703 Ha
6 B1U 2 - -10.18677 Ha
7 A1G 2 - -0.84611 Ha
8 E1U 2 - -0.73973 Ha
9 E1U 2 - -0.73973 Ha
10 E2G 2 - -0.59745 Ha
11 E2G 2 - -0.59745 Ha
12 A1G 2 - -0.51846 Ha
13 B1U 2 - -0.4594 Ha
14 B2U 2 - -0.43798 Ha
15 E1U 2 - -0.41723 Ha
16 E1U 2 - -0.41723 Ha
17 A2U 2 - -0.35925 Ha
18 E2G 2 - -0.3403 Ha
19 E2G 2 - -0.3403 Ha
20 E1G 2 - -0.24624 Ha
21 E1G 2 - -0.24624 Ha
22 E2U 0 - 0.00352 Ha
23 E2U 0 - 0.00352 Ha
24 A1G 0 - 0.09078 Ha
25 E1U 0 - 0.14471 Ha
26 E1U 0 - 0.14471 Ha
27 B2G 0 - 0.16372 Ha
28 E2G 0 - 0.18177 Ha
29 E2G 0 - 0.18177 Ha
30 B1U 0 - 0.19018 Ha
31 E2G 0 - 0.30249 Ha
32 E2G 0 - 0.30249 Ha
33 E1U 0 - 0.3189 Ha
34 E1U 0 - 0.3189 Ha
35 B2U 0 - 0.475 Ha
36 A2U 0 - 0.5274 Ha
37 B1U 0 - 0.54855 Ha
38 A1G 0 - 0.55016 Ha
39 A2G 0 - 0.56356 Ha
40 A1G 0 - 0.5925 Ha
41 E2G 0 - 0.60185 Ha
42 E2G 0 - 0.60185 Ha
43 E1G 0 - 0.60206 Ha
44 E1G 0 - 0.60206 Ha
45 E1U 0 - 0.62673 Ha
46 E1U 0 - 0.62673 Ha
47 E2U 0 - 0.6675 Ha
48 E2U 0 - 0.6675 Ha
49 B2G 0 - 0.74479 Ha
50 E2G 0 - 0.84006 Ha
51 E2G 0 - 0.84006 Ha
52 B1U 0 - 0.84093 Ha
53 E1U 0 - 0.86516 Ha
54 E1U 0 - 0.86516 Ha
55 E1U 0 - 0.93885 Ha
56 E1U 0 - 0.93885 Ha
57 A1G 0 - 0.94067 Ha
58 A2G 0 - 0.95764 Ha
59 E2G 0 - 1.08245 Ha
60 E2G 0 - 1.08245 Ha
61 E1U 0 - 1.1421 Ha
62 E1U 0 - 1.1421 Ha
63 B1U 0 - 1.20067 Ha
64 B1G 0 - 1.2619 Ha
65 A2U 0 - 1.39646 Ha
66 E2G 0 - 1.4362 Ha
67 E2G 0 - 1.4362 Ha
68 E2U 0 - 1.48682 Ha
69 E2U 0 - 1.48682 Ha
70 E1G 0 - 1.51537 Ha
71 E1G 0 - 1.51537 Ha
72 A1G 0 - 1.75687 Ha
73 B2U 0 - 1.78948 Ha
74 A1G 0 - 1.85722 Ha
75 B1U 0 - 1.89517 Ha
76 E1U 0 - 1.9734 Ha
77 E1U 0 - 1.9734 Ha
78 E2G 0 - 2.06531 Ha
79 E2G 0 - 2.06531 Ha
80 E2U 0 - 2.15131 Ha
81 E2U 0 - 2.15131 Ha
82 E1U 0 - 2.15378 Ha
83 E1U 0 - 2.15378 Ha
84 E1G 0 - 2.30904 Ha
85 E1G 0 - 2.30904 Ha
86 B2G 0 - 2.32103 Ha
87 E2G 0 - 2.54552 Ha
88 E2G 0 - 2.54552 Ha
89 A1U 0 - 2.65603 Ha
90 E2G 0 - 2.70455 Ha
91 E2G 0 - 2.70455 Ha
92 E1U 0 - 2.72141 Ha
93 E1U 0 - 2.72141 Ha
94 B1U 0 - 2.75987 Ha
95 A2G 0 - 3.01643 Ha
96 B1U 0 - 3.4089 Ha
97 A1G 0 - 4.0847 Ha
98 E1U 0 - 4.11762 Ha
99 E1U 0 - 4.11762 Ha
100 E2G 0 - 4.33025 Ha
101 E2G 0 - 4.33025 Ha
102 B1U 0 - 4.66551 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

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