WebMO Job Summary

317: H4B2 planar from B2H6, 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 B2H4
Symmetry D2H
Basis 6-31G(d)
RB3LYP Energy -52.0197170488 Hartree
Dipole Moment 0.0000 Debye
Server localhost (736)
CPU time 1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 115.6010930 3.85603739905
b 19.5422711 0.65185999776
c 16.7163805 0.55759843365

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 AG 2 - -6.7605 Ha
2 B1U 2 - -6.76028 Ha
3 AG 2 - -0.53072 Ha
4 B1U 2 - -0.45343 Ha
5 B2U 2 - -0.37364 Ha
6 B3G 2 - -0.32333 Ha
7 AG 2 - -0.28501 Ha
8 B3U 0 - -0.12039 Ha
9 B2G 0 - 0.01213 Ha
10 AG 0 - 0.15508 Ha
11 B2U 0 - 0.1705 Ha
12 B1U 0 - 0.18674 Ha
13 B1U 0 - 0.20625 Ha
14 B3G 0 - 0.28668 Ha
15 B2U 0 - 0.38654 Ha
16 AG 0 - 0.38912 Ha
17 B3U 0 - 0.43664 Ha
18 AG 0 - 0.45261 Ha
19 B1U 0 - 0.45322 Ha
20 B2G 0 - 0.48826 Ha
21 B3G 0 - 0.67635 Ha
22 B1U 0 - 0.76622 Ha
23 B2U 0 - 0.90256 Ha
24 AG 0 - 0.90584 Ha
25 B1U 0 - 0.93499 Ha
26 B3G 0 - 0.96949 Ha
27 B3U 0 - 1.08311 Ha
28 B1G 0 - 1.1951 Ha
29 AU 0 - 1.31763 Ha
30 AG 0 - 1.38773 Ha
31 AG 0 - 1.58363 Ha
32 B2U 0 - 1.62222 Ha
33 B2G 0 - 1.64496 Ha
34 B1U 0 - 1.75337 Ha
35 B3G 0 - 1.9705 Ha
36 B1U 0 - 1.98846 Ha
37 AG 0 - 3.3728 Ha
38 B1U 0 - 3.5217 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Quote

A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT