WebMO Job Summary
609282: Aluminum hydride, Natural Bond Orbitals - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry
AlH
4
(1-)
Symmetry
TD
Basis
6-31G(d)
RB3LYP Energy
-244.829193122 Hartree
Dipole Moment
0.0000 Debye
Server
default (2753895)
CPU time
2.5 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
83.5758507
2.78779030192
b
83.5758507
2.78779030192
c
83.5758507
2.78779030192
Molecular Orbitals
Display Range
-
/ 27
Orbital
Symmetry
Occupancy
Energy
Actions
1
A1
2
-55.73892 Hartree
2
A1
2
-3.84103 Hartree
3
T2
2
-2.39327 Hartree
4
T2
2
-2.39327 Hartree
5
T2
2
-2.39327 Hartree
6
A1
2
-0.20649 Hartree
7
T2
2
-0.06587 Hartree
8
T2
2
-0.06587 Hartree
9
T2
2
-0.06587 Hartree
10
T2
0
0.24840 Hartree
11
T2
0
0.24840 Hartree
12
T2
0
0.24840 Hartree
13
A1
0
0.28861 Hartree
14
T2
0
0.43469 Hartree
15
T2
0
0.43469 Hartree
16
T2
0
0.43469 Hartree
17
A1
0
0.45325 Hartree
18
E
0
0.71161 Hartree
19
E
0
0.71161 Hartree
20
T2
0
0.81468 Hartree
21
T2
0
0.81468 Hartree
22
T2
0
0.81468 Hartree
23
A1
0
1.20923 Hartree
24
T2
0
1.40912 Hartree
25
T2
0
1.40912 Hartree
26
T2
0
1.40912 Hartree
27
A1
0
2.34579 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Natural Population Analysis
Atom
Symbol
Charge
1
Al
0.49977
2
H
-0.37494
3
H
-0.37494
4
H
-0.37494
5
H
-0.37494
Natural Atomic Orbitals
Display Range
-
/ 27
Orbital
Description
Occupancy
Energy
Actions
1
Al1 Cor(1S)
2.000000000
-54.683765333 Hartree
2
Al1 Cor(2S)
1.999533069
-4.780693462 Hartree
3
Al1 Val(3S)
0.776798642
0.197809307 Hartree
4
Al1 Ryd(4S)
-0.000000000
0.332325481 Hartree
5
Al1 Ryd(5S)
-0.000000000
2.330702145 Hartree
6
Al1 Cor(2p)
1.999972030
-2.385365298 Hartree
7
Al1 Val(3p)
0.567141553
0.259622154 Hartree
8
Al1 Ryd(4p)
0.000000000
0.456284369 Hartree
9
Al1 Cor(2p)
1.999972030
-2.385365298 Hartree
10
Al1 Val(3p)
0.567141553
0.259622154 Hartree
11
Al1 Ryd(4p)
-0.000000000
0.456284369 Hartree
12
Al1 Cor(2p)
1.999972030
-2.385365298 Hartree
13
Al1 Val(3p)
0.567141553
0.259622154 Hartree
14
Al1 Ryd(4p)
-0.000000000
0.456284369 Hartree
15
Al1 Ryd(3d)
0.007517763
1.006080306 Hartree
16
Al1 Ryd(3d)
0.007517763
1.006080306 Hartree
17
Al1 Ryd(3d)
0.007517763
1.006080306 Hartree
18
Al1 Ryd(3d)
-0.000000000
0.711605609 Hartree
19
Al1 Ryd(3d)
0.000000000
0.711605609 Hartree
20
H2 Val(1S)
1.374788382
0.055434455 Hartree
21
H2 Ryd(2S)
0.000155180
1.056424954 Hartree
22
H3 Val(1S)
1.374788382
0.055434455 Hartree
23
H3 Ryd(2S)
0.000155180
1.056424954 Hartree
24
H4 Val(1S)
1.374788382
0.055434455 Hartree
25
H4 Ryd(2S)
0.000155180
1.056424954 Hartree
26
H5 Val(1S)
1.374788382
0.055434455 Hartree
27
H5 Ryd(2S)
0.000155180
1.056424954 Hartree
Natural Hybrid Orbitals
Display Range
-
/ 27
Orbital
Description
Occupancy
Energy
Actions
1
BD(1)Al1(H2) 1s(25.00%)p2.96(74.02%)d0.04(0.98%)
0.625191427
0.263873322 Hartree
2
BD(1)H2(Al1) 2s(100.00%)
1.374788293
0.055493026 Hartree
3
BD(1)Al1(H3) 1s(25.00%)p2.96(74.02%)d0.04(0.98%)
0.625191427
0.263873322 Hartree
4
BD(1)H3(Al1) 3s(100.00%)
1.374788293
0.055493026 Hartree
5
BD(1)Al1(H4) 1s(25.00%)p2.96(74.02%)d0.04(0.98%)
0.625191427
0.263873322 Hartree
6
BD(1)H4(Al1) 4s(100.00%)
1.374788293
0.055493026 Hartree
7
BD(1)Al1(H5) 1s(25.00%)p2.96(74.02%)d0.04(0.98%)
0.625191427
0.263873322 Hartree
8
BD(1)H5(Al1) 5s(100.00%)
1.374788293
0.055493026 Hartree
9
CR(1)Al1 s(100.00%)
2.000000000
-54.683765333 Hartree
10
CR(2)Al1 s(100.00%)
1.999533063
-4.780628979 Hartree
11
CR(3)Al1 s(0.00%)p1.00(100.00%)
1.999972026
-2.385366182 Hartree
12
CR(4)Al1 s(0.00%)p1.00(100.00%)
1.999972026
-2.385366182 Hartree
13
CR(5)Al1 s(0.00%)p1.00(100.00%)
1.999972026
-2.385366182 Hartree
14
RY*(1)Al1 s(100.00%)
-0.000000000
0.332325481 Hartree
15
RY*(2)Al1 s(100.00%)
-0.000000000
2.330702145 Hartree
16
RY*(3)Al1 s(0.00%)p1.00(100.00%)
0.000000000
0.456284369 Hartree
17
RY*(4)Al1 s(0.00%)p1.00(100.00%)
-0.000000000
0.456284369 Hartree
18
RY*(5)Al1 s(0.00%)p1.00(100.00%)
0.000000000
0.456284369 Hartree
19
RY*(6)Al1 s(0.00%)p1.00(1.31%)d75.48(98.69%)
0.000003633
0.979787190 Hartree
20
RY*(7)Al1 s(0.00%)p1.00(1.31%)d75.48(98.69%)
0.000003633
0.979787190 Hartree
21
RY*(8)Al1 s(0.00%)p1.00(1.31%)d75.48(98.69%)
0.000003633
0.979787190 Hartree
22
RY*(9)Al1 s(0.00%)p0.00(0.00%)d1.00(100.00%)
-0.000000000
0.711605609 Hartree
23
RY*(10)Al1 s(0.00%)p0.00(0.00%)d1.00(100.00%)
0.000000000
0.711605609 Hartree
24
RY*(1)H2 s(100.00%)
0.000155270
1.056366383 Hartree
25
RY*(1)H3 s(100.00%)
0.000155270
1.056366383 Hartree
26
RY*(1)H4 s(100.00%)
0.000155270
1.056366383 Hartree
27
RY*(1)H5 s(100.00%)
0.000155270
1.056366383 Hartree
Natural Bond Orbitals
Display Range
-
/ 27
Orbital
Description
NHOs
Occupancy
Energy
Actions
1
BD(1)Al1-H2
3900
,
3901
1.995682929
-0.133906113 Hartree
2
BD(1)Al1-H3
3902
,
3903
1.995682929
-0.133906113 Hartree
3
BD(1)Al1-H4
3904
,
3905
1.995682929
-0.133906113 Hartree
4
BD(1)Al1-H5
3906
,
3907
1.995682929
-0.133906113 Hartree
5
CR(1)Al1
3908
2.000000000
-54.683765333 Hartree
6
CR(2)Al1
3909
1.999533063
-4.780628979 Hartree
7
CR(3)Al1
3910
1.999972026
-2.385366182 Hartree
8
CR(4)Al1
3911
1.999972026
-2.385366182 Hartree
9
CR(5)Al1
3912
1.999972026
-2.385366182 Hartree
10
RY*(1)Al1
3913
-0.000000000
0.332325481 Hartree
11
RY*(2)Al1
3914
-0.000000000
2.330702145 Hartree
12
RY*(3)Al1
3915
0.000000000
0.456284369 Hartree
13
RY*(4)Al1
3916
-0.000000000
0.456284369 Hartree
14
RY*(5)Al1
3917
0.000000000
0.456284369 Hartree
15
RY*(6)Al1
3918
0.000003633
0.979787190 Hartree
16
RY*(7)Al1
3919
0.000003633
0.979787190 Hartree
17
RY*(8)Al1
3920
0.000003633
0.979787190 Hartree
18
RY*(9)Al1
3921
-0.000000000
0.711605609 Hartree
19
RY*(10)Al1
3922
0.000000000
0.711605609 Hartree
20
RY*(1)H2
3923
0.000155270
1.056366383 Hartree
21
RY*(1)H3
3924
0.000155270
1.056366383 Hartree
22
RY*(1)H4
3925
0.000155270
1.056366383 Hartree
23
RY*(1)H5
3926
0.000155270
1.056366383 Hartree
24
BD*(1)Al1-H2
0.004296791
0.453272461 Hartree
25
BD*(1)Al1-H3
0.004296791
0.453272461 Hartree
26
BD*(1)Al1-H4
0.004296791
0.453272461 Hartree
27
BD*(1)Al1-H5
0.004296791
0.453272461 Hartree
Quote
THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT