WebMO Job Summary

18: N2, 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 N2
Symmetry D*H
Basis 6-31G(d)
RB3LYP Energy -109.524128676 Hartree
Dipole Moment 0.0000 Debye
Server localhost (15926)
CPU time 0.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 59.0617509 1.97008794998
c 59.0617509 1.97008794998

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 SGG 2 α -14.44677 Ha
2 SGU 2 α -14.44512 Ha
3 SGG 2 α -1.12383 Ha
4 SGU 2 α -0.55342 Ha
5 PIU 2 α -0.4624 Ha
6 PIU 2 α -0.4624 Ha
7 SGG 2 α -0.42687 Ha
8 PIG 0 α -0.02412 Ha
9 PIG 0 α -0.02412 Ha
10 SGU 0 α 0.41366 Ha
11 SGG 0 α 0.59105 Ha
12 PIU 0 α 0.6059 Ha
13 PIU 0 α 0.6059 Ha
14 SGG 0 α 0.64005 Ha
15 PIG 0 α 0.75115 Ha
16 PIG 0 α 0.75115 Ha
17 SGU 0 α 0.7852 Ha
18 SGU 0 α 1.23891 Ha
19 DLTG 0 α 1.44991 Ha
20 DLTG 0 α 1.44991 Ha
21 PIU 0 α 1.548 Ha
22 PIU 0 α 1.548 Ha
23 DLTU 0 α 1.93901 Ha
24 DLTU 0 α 1.93901 Ha
25 SGG 0 α 2.40434 Ha
26 PIG 0 α 2.59369 Ha
27 PIG 0 α 2.59369 Ha
28 SGU 0 α 2.81673 Ha
29 SGG 0 α 3.2894 Ha
30 SGU 0 α 3.58818 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

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