WebMO Job Summary

21: H3P, 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 H3P
Symmetry C3V
Basis 6-31G(d)
RB3LYP Energy -343.140280572 Hartree
Dipole Moment 0.9616 Debye
Server 10.50.25.25 (29845)
CPU time 1.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 132.6741921 4.42553468440
b 132.6741921 4.42553468440
c 116.7580540 3.89462946396

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 A1 2 - -77.07979 Ha
2 A1 2 - -6.55526 Ha
3 E 2 - -4.71698 Ha
4 E 2 - -4.71698 Ha
5 A1 2 - -4.71266 Ha
6 A1 2 - -0.64858 Ha
7 E 2 - -0.38793 Ha
8 E 2 - -0.38793 Ha
9 A1 2 - -0.27571 Ha
10 E 0 - 0.03202 Ha
11 E 0 - 0.03202 Ha
12 A1 0 - 0.11597 Ha
13 E 0 - 0.28153 Ha
14 E 0 - 0.28153 Ha
15 A1 0 - 0.30089 Ha
16 A1 0 - 0.38499 Ha
17 E 0 - 0.66314 Ha
18 E 0 - 0.66314 Ha
19 E 0 - 0.67815 Ha
20 E 0 - 0.67815 Ha
21 A1 0 - 0.68518 Ha
22 A1 0 - 0.93348 Ha
23 E 0 - 1.14499 Ha
24 E 0 - 1.14499 Ha
25 A1 0 - 3.40488 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Quote

HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU