WebMO Job Summary
314: H4B minus, Molecular Orbitals - Gaussian
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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
BH
4
(1-)
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-27.2377069701 Hartree
Dipole Moment
0.5080 Debye
Server
localhost (606)
CPU time
1.1 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
123.1799926
4.10884227781
b
122.0323871
4.07056227879
c
114.5897785
3.82230357843
Molecular Orbitals
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Orbital
Symmetry
Occupancy
Spin
Energy
Actions
1
A1
2
-
-6.42796 Ha
2
A1
2
-
-0.22652 Ha
3
B2
2
-
-0.05818 Ha
4
A1
2
-
-0.03349 Ha
5
B1
2
-
-0.00463 Ha
6
B1
0
-
0.38962 Ha
7
A1
0
-
0.40863 Ha
8
A1
0
-
0.42965 Ha
9
B2
0
-
0.43717 Ha
10
B2
0
-
0.65623 Ha
11
A1
0
-
0.67379 Ha
12
B1
0
-
0.69635 Ha
13
A1
0
-
0.97494 Ha
14
B1
0
-
1.10759 Ha
15
A1
0
-
1.14527 Ha
16
B2
0
-
1.212 Ha
17
A1
0
-
1.23295 Ha
18
A2
0
-
1.56606 Ha
19
A1
0
-
1.57879 Ha
20
B1
0
-
2.00098 Ha
21
B2
0
-
2.06531 Ha
22
A1
0
-
2.1052 Ha
23
A1
0
-
3.77539 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Quote
A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY