WebMO Job Summary

273861: HBr, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method B3LYP
Stoichiometry BrH
Symmetry C*V
Basis 6-311+G(2d,p)
RB3LYP Energy -2574.74900806 Hartree
Dipole Moment 0.9313 Debye
Server class (274805)
CPU time 68.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 250.3049303 8.34927375992
c 250.3049303 8.34927375992

Partial Charges

Atom Symbol Charge
1 H 0.133447  
2 Br -0.133447  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -482.83021
2 - 2 - -62.48486
3 - 2 - -56.3045
4 - 2 - -56.30074
5 - 2 - -56.30074
6 - 2 - -8.70409
7 - 2 - -6.53522
8 - 2 - -6.52256
9 - 2 - -6.52256
10 - 2 - -2.64577
11 - 2 - -2.64167
12 - 2 - -2.64167
13 - 2 - -2.6317
14 - 2 - -2.6317
15 - 2 - -0.80146
16 - 2 - -0.45201
17 - 2 - -0.31231
18 - 2 - -0.31231
19 - 0 - -0.0291
20 - 0 - 0.02901
21 - 0 - 0.04081
22 - 0 - 0.05038
23 - 0 - 0.05038
24 - 0 - 0.27481
25 - 0 - 0.27481
26 - 0 - 0.28946
27 - 0 - 0.30956
28 - 0 - 0.30956
29 - 0 - 0.39494
30 - 0 - 0.40381
31 - 0 - 0.40381
32 - 0 - 0.49406
33 - 0 - 0.59379
34 - 0 - 1.42343
35 - 0 - 1.42343
36 - 0 - 1.50856
37 - 0 - 1.76832
38 - 0 - 1.76832
39 - 0 - 1.79016
40 - 0 - 1.79016
41 - 0 - 1.92298
42 - 0 - 1.9659
43 - 0 - 1.9659
44 - 0 - 2.20848
45 - 0 - 2.56014
46 - 0 - 6.14528
47 - 0 - 6.14528
48 - 0 - 6.16415
49 - 0 - 6.16415
50 - 0 - 6.27581
51 - 0 - 6.58771
52 - 0 - 7.52206
53 - 0 - 7.52206
54 - 0 - 7.53828
55 - 0 - 47.80337
56 - 0 - 289.73104
57 - 0 - 289.73104
58 - 0 - 289.77348102
59 - 0 - 999.9
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 H 0.19673  
2 Br -0.19673  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 H1 Val(1S) 0.797111644 - -0.187263121
2 H1 Ryd(3S) 0.000350031 - 1.521973139
3 H1 Ryd(2S) 0.000028217 - 0.999156695
4 H1 Ryd(2p) 0.001005014 - 1.359800207
5 H1 Ryd(2p) 0.001005014 - 1.359800207
6 H1 Ryd(2p) 0.003766225 - 1.967273123
7 Br2 Cor(1S) 2.000000000 - -481.644622835
8 Br2 Cor(2S) 1.999999972 - -61.024732920
9 Br2 Cor(3S) 1.999848406 - -11.107164997
10 Br2 Val(4S) 1.903471154 - -0.956613188
11 Br2 Ryd(5S) 0.000609765 - 0.469009436
12 Br2 Ryd(6S) 0.000006118 - 0.843856807
13 Br2 Ryd(7S) 0.000000188 - 40.663300836
14 Br2 Ryd(8S) 0.000000059 - 66.846526937
15 Br2 Ryd(9S) 0.000000000 - 966.577345573
16 Br2 Cor(2p) 1.999999993 - -56.138425822
17 Br2 Cor(3p) 1.999996379 - -6.676737116
18 Br2 Val(4p) 1.997084561 - -0.319287162
19 Br2 Ryd(5p) 0.000351585 - 0.512958244
20 Br2 Ryd(7p) 0.000000060 - 1.970358569
21 Br2 Ryd(6p) 0.000000094 - 1.136522909
22 Br2 Ryd(8p) 0.000000108 - 6.900235857
23 Br2 Ryd(9p) 0.000000000 - 289.148994665
24 Br2 Cor(2p) 1.999999993 - -56.138425822
25 Br2 Cor(3p) 1.999996379 - -6.676737116
26 Br2 Val(4p) 1.997084561 - -0.319287162
27 Br2 Ryd(5p) 0.000351585 - 0.512958244
28 Br2 Ryd(7p) 0.000000060 - 1.970358569
29 Br2 Ryd(6p) 0.000000094 - 1.136522909
30 Br2 Ryd(8p) 0.000000108 - 6.900235857
31 Br2 Ryd(9p) 0.000000000 - 289.148994665
32 Br2 Cor(2p) 1.999999962 - -56.142040898
33 Br2 Cor(3p) 1.999921127 - -6.686621210
34 Br2 Val(4p) 1.287736871 - -0.283376884
35 Br2 Ryd(5p) 0.002259309 - 0.505810450
36 Br2 Ryd(7p) 0.000012286 - 2.184160387
37 Br2 Ryd(6p) 0.000010149 - 1.127374049
38 Br2 Ryd(8p) 0.000000848 - 6.854529534
39 Br2 Ryd(9p) 0.000000015 - 289.130690627
40 Br2 Cor(3d) 1.999999254 - -2.631702085
41 Br2 Ryd(4d) 0.000000399 - 0.447524494
42 Br2 Ryd(5d) 0.000000271 - 1.652202095
43 Br2 Ryd(6d) 0.000000076 - 6.164136101
44 Br2 Cor(3d) 1.999998419 - -2.641680531
45 Br2 Ryd(4d) 0.001468299 - 0.471593730
46 Br2 Ryd(5d) 0.000095306 - 1.638132411
47 Br2 Ryd(6d) 0.000000182 - 6.145294805
48 Br2 Cor(3d) 1.999998419 - -2.641680531
49 Br2 Ryd(4d) 0.001468299 - 0.471593730
50 Br2 Ryd(5d) 0.000095306 - 1.638132411
51 Br2 Ryd(6d) 0.000000182 - 6.145294805
52 Br2 Cor(3d) 1.999999254 - -2.631702102
53 Br2 Ryd(4d) 0.000000399 - 0.447524554
54 Br2 Ryd(5d) 0.000000271 - 1.652202382
55 Br2 Ryd(6d) 0.000000076 - 6.164135316
56 Br2 Cor(3d) 1.999474840 - -2.644642316
57 Br2 Ryd(4d) 0.005270704 - 0.745158959
58 Br2 Ryd(5d) 0.000118008 - 1.756504392
59 Br2 Ryd(6d) 0.000004100 - 6.286557873

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)H1(Br2) 1s(99.54%)p0.00(0.46%) 0.800816475 - -0.185759237
2 BD(1)Br2(H1) 2s(11.98%)p7.31(87.58%)d0.04(0.44%) 1.199652672 - -0.324211006
3 CR(1)Br2 s(100.00%) 2.000000000 - -481.644622861
4 CR(2)Br2 s(100.00%) 1.999999972 - -61.024732794
5 CR(3)Br2 s(100.00%) 1.999848396 - -11.107264590
6 CR(4)Br2 s(0.00%)p1.00(100.00%) 1.999999993 - -56.138425881
7 CR(5)Br2 s(0.00%)p1.00(100.00%) 1.999996379 - -6.676733461
8 CR(6)Br2 s(0.00%)p1.00(100.00%) 1.999999993 - -56.138425881
9 CR(7)Br2 s(0.00%)p1.00(100.00%) 1.999996379 - -6.676733461
10 CR(8)Br2 s(0.00%)p1.00(100.00%) 1.999999962 - -56.142040902
11 CR(9)Br2 s(0.00%)p1.00(100.00%) 1.999921122 - -6.686616776
12 CR(10)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999999254 - -2.631702085
13 CR(11)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999998418 - -2.641680559
14 CR(12)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999998418 - -2.641680559
15 CR(13)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999999254 - -2.631702102
16 CR(14)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999474840 - -2.644642315
17 LP(1)Br2 s(88.03%)p0.14(11.97%)d0.00(0.00%) 1.999803798 - -0.901145058
18 LP(2)Br2 s(0.00%)p1.00(99.92%)d0.00(0.08%) 1.998996777 - -0.319580632
19 LP(3)Br2 s(0.00%)p1.00(99.92%)d0.00(0.08%) 1.998996777 - -0.319580632
20 RY*(1)H1 s(0.00%)p1.00(100.00%) 0.001005014 - 1.359800207
21 RY*(2)H1 s(0.00%)p1.00(100.00%) 0.001005014 - 1.359800207
22 RY*(3)H1 s(93.03%)p0.07(6.97%) 0.000373477 - 1.420885330
23 RY*(4)H1 s(38.28%)p1.61(61.72%) 0.000047559 - 2.077386610
24 RY*(5)H1 s(69.14%)p0.45(30.86%) 0.000018607 - 0.988627132
25 RY*(1)Br2 s(15.32%)p1.02(15.60%)d4.51(69.08%) 0.000025802 - 0.850269021
26 RY*(2)Br2 s(88.25%)p0.00(0.24%)d0.13(11.51%) 0.000005067 - 0.922360231
27 RY*(3)Br2 s(99.49%)p0.00(0.00%)d0.01(0.51%) 0.000000093 - 40.575994850
28 RY*(4)Br2 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000059 - 66.841562134
29 RY*(5)Br2 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 - 966.568687452
30 RY*(6)Br2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000745 - 0.513070326
31 RY*(7)Br2 s(0.00%)p1.00(100.00%) 0.000000048 - 1.970357652
32 RY*(8)Br2 s(0.00%)p1.00(100.00%) 0.000000061 - 1.136523449
33 RY*(9)Br2 s(0.00%)p1.00(100.00%) 0.000000107 - 6.900235882
34 RY*(10)Br2 s(0.00%)p1.00(100.00%) 0.000000000 - 289.148994671
35 RY*(11)Br2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000745 - 0.513070326
36 RY*(12)Br2 s(0.00%)p1.00(100.00%) 0.000000048 - 1.970357652
37 RY*(13)Br2 s(0.00%)p1.00(100.00%) 0.000000061 - 1.136523449
38 RY*(14)Br2 s(0.00%)p1.00(100.00%) 0.000000107 - 6.900235882
39 RY*(15)Br2 s(0.00%)p1.00(100.00%) 0.000000000 - 289.148994671
40 RY*(16)Br2 s(0.40%)p99.99(97.02%)d6.41(2.58%) 0.000006461 - 0.563183160
41 RY*(17)Br2 s(1.18%)p74.09(87.44%)d9.64(11.38%) 0.000003782 - 2.071620441
42 RY*(18)Br2 s(0.01%)p99.99(99.80%)d15.28(0.19%) 0.000000334 - 1.133613804
43 RY*(19)Br2 s(0.01%)p1.00(99.96%)d0.00(0.03%) 0.000000322 - 6.881759187
44 RY*(20)Br2 s(0.00%)p1.00(99.98%)d0.00(0.01%) 0.000000002 - 289.179919387
45 RY*(21)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000399 - 0.447524494
46 RY*(22)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000271 - 1.652202095
47 RY*(23)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000076 - 6.164136101
48 RY*(24)Br2 s(0.00%)p1.00(0.07%)d99.99(99.93%) 0.000002028 - 0.471860768
49 RY*(25)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000286 - 1.638043431
50 RY*(26)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000144 - 6.145294911
51 RY*(27)Br2 s(0.00%)p1.00(0.07%)d99.99(99.93%) 0.000002028 - 0.471860768
52 RY*(28)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000286 - 1.638043431
53 RY*(29)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000144 - 6.145294911
54 RY*(30)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000399 - 0.447524554
55 RY*(31)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000271 - 1.652202382
56 RY*(32)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000076 - 6.164135316
57 RY*(33)Br2 s(95.04%)p0.00(0.04%)d0.05(4.92%) 0.000000894 - 0.507217226
58 RY*(34)Br2 s(0.26%)p1.24(0.32%)d99.99(99.42%) 0.000000082 - 1.614655783
59 RY*(35)Br2 s(0.03%)p1.42(0.05%)d99.99(99.92%) 0.000000223 - 6.265444238

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)H1-Br2 2801, 2802 2.000000000 - -0.604613386
2 CR(1)Br2 2803 2.000000000 - -481.644622861
3 CR(2)Br2 2804 1.999999972 - -61.024732794
4 CR(3)Br2 2805 1.999848395 - -11.107264584
5 CR(4)Br2 2806 1.999999993 - -56.138425881
6 CR(5)Br2 2807 1.999996378 - -6.676733458
7 CR(6)Br2 2808 1.999999993 - -56.138425881
8 CR(7)Br2 2809 1.999996378 - -6.676733458
9 CR(8)Br2 2810 1.999999962 - -56.142040902
10 CR(9)Br2 2811 1.999921122 - -6.686616776
11 CR(10)Br2 2812 1.999999254 - -2.631702085
12 CR(11)Br2 2813 1.999998418 - -2.641680559
13 CR(12)Br2 2814 1.999998418 - -2.641680559
14 CR(13)Br2 2815 1.999999254 - -2.631702102
15 CR(14)Br2 2816 1.999474840 - -2.644642315
16 LP(1)Br2 2817 1.999803797 - -0.901145057
17 LP(2)Br2 2818 1.998996776 - -0.319580632
18 LP(3)Br2 2819 1.998996776 - -0.319580632
19 RY*(1)H1 2820 0.001005014 - 1.359800207
20 RY*(2)H1 2821 0.001005014 - 1.359800207
21 RY*(3)H1 2822 0.000373477 - 1.420885330
22 RY*(4)H1 2823 0.000047559 - 2.077386610
23 RY*(5)H1 2824 0.000018607 - 0.988627132
24 RY*(1)Br2 2825 0.000025802 - 0.850269021
25 RY*(2)Br2 2826 0.000005067 - 0.922360231
26 RY*(3)Br2 2827 0.000000093 - 40.575994850
27 RY*(4)Br2 2828 0.000000059 - 66.841562134
28 RY*(5)Br2 2829 0.000000000 - 966.568687452
29 RY*(6)Br2 2830 0.000000745 - 0.513070326
30 RY*(7)Br2 2831 0.000000048 - 1.970357652
31 RY*(8)Br2 2832 0.000000061 - 1.136523449
32 RY*(9)Br2 2833 0.000000107 - 6.900235882
33 RY*(10)Br2 2834 0.000000000 - 289.148994671
34 RY*(11)Br2 2835 0.000000745 - 0.513070326
35 RY*(12)Br2 2836 0.000000048 - 1.970357652
36 RY*(13)Br2 2837 0.000000061 - 1.136523449
37 RY*(14)Br2 2838 0.000000107 - 6.900235882
38 RY*(15)Br2 2839 0.000000000 - 289.148994671
39 RY*(16)Br2 2840 0.000006461 - 0.563183160
40 RY*(17)Br2 2841 0.000003782 - 2.071620441
41 RY*(18)Br2 2842 0.000000334 - 1.133613804
42 RY*(19)Br2 2843 0.000000322 - 6.881759187
43 RY*(20)Br2 2844 0.000000002 - 289.179919387
44 RY*(21)Br2 2845 0.000000399 - 0.447524494
45 RY*(22)Br2 2846 0.000000271 - 1.652202095
46 RY*(23)Br2 2847 0.000000076 - 6.164136101
47 RY*(24)Br2 2848 0.000002028 - 0.471860768
48 RY*(25)Br2 2849 0.000000286 - 1.638043431
49 RY*(26)Br2 2850 0.000000144 - 6.145294911
50 RY*(27)Br2 2851 0.000002028 - 0.471860768
51 RY*(28)Br2 2852 0.000000286 - 1.638043431
52 RY*(29)Br2 2853 0.000000144 - 6.145294911
53 RY*(30)Br2 2854 0.000000399 - 0.447524554
54 RY*(31)Br2 2855 0.000000271 - 1.652202382
55 RY*(32)Br2 2856 0.000000076 - 6.164135316
56 RY*(33)Br2 2857 0.000000894 - 0.507217226
57 RY*(34)Br2 2858 0.000000082 - 1.614655783
58 RY*(35)Br2 2859 0.000000223 - 6.265444238
59 BD*(1)H1-Br2 0.000469147 - 0.094643144

Quote

THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM