WebMO Job Summary

103860: H4Al(-1), Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry AlH4(1-)
Symmetry TD
Basis 6-31G(d)
RB3LYP Energy -244.85106875 Hartree
Dipole Moment 0.0000 Debye
Server batch (105508)
CPU time 14.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 69.1558522 2.30679092668
b 69.1558522 2.30679092668
c 69.1558522 2.30679092668

Partial Charges

Atom Symbol Charge
1 Al -0.125530  
2 H -0.218618  
3 H -0.218618  
4 H -0.218618  
5 H -0.218618  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 A1 2 - -55.79135 Ha
2 A1 2 - -3.87979 Ha
3 T2 2 - -2.43258 Ha
4 T2 2 - -2.43258 Ha
5 T2 2 - -2.43258 Ha
6 A1 2 - -0.19730 Ha
7 T2 2 - -0.06893 Ha
8 T2 2 - -0.06893 Ha
9 T2 2 - -0.06893 Ha
10 T2 0 - 0.24188 Ha
11 T2 0 - 0.24188 Ha
12 T2 0 - 0.24188 Ha
13 A1 0 - 0.29952 Ha
14 A1 0 - 0.36967 Ha
15 T2 0 - 0.40971 Ha
16 T2 0 - 0.40971 Ha
17 T2 0 - 0.40971 Ha
18 E 0 - 0.70744 Ha
19 E 0 - 0.70744 Ha
20 T2 0 - 0.81275 Ha
21 T2 0 - 0.81275 Ha
22 T2 0 - 0.81275 Ha
23 A1 0 - 1.20418 Ha
24 T2 0 - 1.27573 Ha
25 T2 0 - 1.27573 Ha
26 T2 0 - 1.27573 Ha
27 A1 0 - 2.31031 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 Al 0.52339  
2 H -0.38085  
3 H -0.38085  
4 H -0.38085  
5 H -0.38085  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 Al1 Cor(1s) 2.000000000 - -51.321702866 Hartree
2 Al1 Cor(2s) 1.999997810 - -8.349347463 Hartree
3 Al1 Val(3s) 0.863863229 - 0.148546811 Hartree
4 Al1 Ryd(5s) 0.000000000 - 0.323885530 Hartree
5 Al1 Ryd(4s) 0.000000000 - 2.306668030 Hartree
6 Al1 Cor(2p) 1.999993032 - -2.432570151 Hartree
7 Al1 Val(3p) 0.530521663 - 0.237119433 Hartree
8 Al1 Ryd(4p) 0.000000000 - 0.385952327 Hartree
9 Al1 Cor(2p) 1.999993032 - -2.432570151 Hartree
10 Al1 Val(3p) 0.530521663 - 0.237119433 Hartree
11 Al1 Ryd(4p) 0.000000000 - 0.385952327 Hartree
12 Al1 Cor(2p) 1.999993032 - -2.432570151 Hartree
13 Al1 Val(3p) 0.530521663 - 0.237119433 Hartree
14 Al1 Ryd(4p) 0.000000000 - 0.385952327 Hartree
15 Al1 Ryd(3d) 0.007069067 - 0.894757619 Hartree
16 Al1 Ryd(3d) 0.007069067 - 0.894757619 Hartree
17 Al1 Ryd(3d) 0.007069067 - 0.894757619 Hartree
18 Al1 Ryd(3d) 0.000000000 - 0.707444104 Hartree
19 Al1 Ryd(3d) 0.000000000 - 0.707444104 Hartree
20 H2 Val(1s) 1.380787270 - 0.053994929 Hartree
21 H2 Ryd(2s) 0.000059649 - 1.112782072 Hartree
22 H3 Val(1s) 1.380787270 - 0.053994929 Hartree
23 H3 Ryd(2s) 0.000059649 - 1.112782072 Hartree
24 H4 Val(1s) 1.380787270 - 0.053994929 Hartree
25 H4 Ryd(2s) 0.000059649 - 1.112782072 Hartree
26 H5 Val(1s) 1.380787270 - 0.053994929 Hartree
27 H5 Ryd(2s) 0.000059649 - 1.112782072 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)Al1 s(100.00%) 2.000000000 - -51.321702866 Hartree
2 CR(2)Al1 s(100.00%) 1.999997810 - -8.349347463 Hartree
3 CR(3)Al1 s(0.00%)p1.00(100.00%) 1.999993032 - -2.432570151 Hartree
4 CR(4)Al1 s(0.00%)p1.00(100.00%) 1.999993032 - -2.432570151 Hartree
5 CR(5)Al1 s(0.00%)p1.00(100.00%) 1.999993032 - -2.432570151 Hartree
6 BD(1)Al1(H2) 1s(25.00%)p2.96(74.01%)d0.04(0.99%) 0.619155080 - 0.228969390 Hartree
7 BD(1)H2(Al1) 2s(100.00%) 1.380786576 - 0.054140157 Hartree
8 BD(1)Al1(H3) 1s(25.00%)p2.96(74.01%)d0.04(0.99%) 0.619155080 - 0.228969390 Hartree
9 BD(1)H3(Al1) 3s(100.00%) 1.380786576 - 0.054140157 Hartree
10 BD(1)Al1(H4) 1s(25.00%)p2.96(74.01%)d0.04(0.99%) 0.619155080 - 0.228969390 Hartree
11 BD(1)H4(Al1) 4s(100.00%) 1.380786576 - 0.054140157 Hartree
12 BD(1)Al1(H5) 1s(25.00%)p2.96(74.01%)d0.04(0.99%) 0.619155080 - 0.228969390 Hartree
13 BD(1)H5(Al1) 5s(100.00%) 1.380786576 - 0.054140157 Hartree
14 RY(1)Al1 s(0.00%)p1.00(1.31%)d75.10(98.69%) 0.000005032 - 0.876100135 Hartree
15 RY(2)Al1 s(0.00%)p1.00(1.31%)d75.10(98.69%) 0.000005032 - 0.876100135 Hartree
16 RY(3)Al1 s(0.00%)p1.00(1.31%)d75.10(98.69%) 0.000005032 - 0.876100135 Hartree
17 RY(4)Al1 s(100.00%) 0.000000000 - 0.323885530 Hartree
18 RY(5)Al1 s(100.00%) 0.000000000 - 2.306668030 Hartree
19 RY(6)Al1 s(0.00%)p1.00(100.00%) 0.000000000 - 0.385952327 Hartree
20 RY(7)Al1 s(0.00%)p1.00(100.00%) 0.000000000 - 0.385952327 Hartree
21 RY(8)Al1 s(0.00%)p1.00(100.00%) 0.000000000 - 0.385952327 Hartree
22 RY(9)Al1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 0.707444104 Hartree
23 RY(10)Al1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 0.707444104 Hartree
24 RY(1)H2 s(100.00%) 0.000060343 - 1.112636843 Hartree
25 RY(1)H3 s(100.00%) 0.000060343 - 1.112636843 Hartree
26 RY(1)H4 s(100.00%) 0.000060343 - 1.112636843 Hartree
27 RY(1)H5 s(100.00%) 0.000060343 - 1.112636843 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)Al1 24 2.000000000 - -51.321702866 Hartree
2 CR(2)Al1 25 1.999997810 - -8.349347463 Hartree
3 CR(3)Al1 26 1.999993032 - -2.432570151 Hartree
4 CR(4)Al1 27 1.999993032 - -2.432570151 Hartree
5 CR(5)Al1 28 1.999993032 - -2.432570151 Hartree
6 BD(1)Al1-H2 29, 30 1.988882218 - -0.098017641 Hartree
7 BD(1)Al1-H3 31, 32 1.988882218 - -0.098017641 Hartree
8 BD(1)Al1-H4 33, 34 1.988882218 - -0.098017641 Hartree
9 BD(1)Al1-H5 35, 36 1.988882218 - -0.098017641 Hartree
10 BD*(1)Al1-H2 0.011059439 - 0.381127189 Hartree
11 BD*(1)Al1-H3 0.011059439 - 0.381127189 Hartree
12 BD*(1)Al1-H4 0.011059439 - 0.381127189 Hartree
13 BD*(1)Al1-H5 0.011059439 - 0.381127189 Hartree
14 RY(1)Al1 37 0.000005032 - 0.876100135 Hartree
15 RY(2)Al1 38 0.000005032 - 0.876100135 Hartree
16 RY(3)Al1 39 0.000005032 - 0.876100135 Hartree
17 RY(4)Al1 40 0.000000000 - 0.323885530 Hartree
18 RY(5)Al1 41 0.000000000 - 2.306668030 Hartree
19 RY(6)Al1 42 0.000000000 - 0.385952327 Hartree
20 RY(7)Al1 43 0.000000000 - 0.385952327 Hartree
21 RY(8)Al1 44 0.000000000 - 0.385952327 Hartree
22 RY(9)Al1 45 0.000000000 - 0.707444104 Hartree
23 RY(10)Al1 46 0.000000000 - 0.707444104 Hartree
24 RY(1)H2 47 0.000060343 - 1.112636843 Hartree
25 RY(1)H3 48 0.000060343 - 1.112636843 Hartree
26 RY(1)H4 49 0.000060343 - 1.112636843 Hartree
27 RY(1)H5 50 0.000060343 - 1.112636843 Hartree

Quote

WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON.