WebMO Job Summary

35: CN minus, 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 CN(1-)
Symmetry C*V
Basis 6-31G(d)
RB3LYP Energy -92.8245315334 Hartree
Dipole Moment 0.5236 Debye
Server 10.50.25.25 (1825)
CPU time 1.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 55.7796653 1.86060935863
c 55.7796653 1.86060935863

Partial Charges

Atom Symbol Charge
1 C -0.415958  
2 N -0.584042  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 α -14.00393 Ha
2 - 2 α -9.8672 Ha
3 - 2 α -0.56195 Ha
4 - 2 α -0.10626 Ha
5 - 2 α -0.01696 Ha
6 - 2 α -0.01696 Ha
7 - 2 α 0.01857 Ha
8 - 0 α 0.35435 Ha
9 - 0 α 0.35435 Ha
10 - 0 α 0.59206 Ha
11 - 0 α 0.84601 Ha
12 - 0 α 0.84601 Ha
13 - 0 α 0.88515 Ha
14 - 0 α 0.94032 Ha
15 - 0 α 1.0638 Ha
16 - 0 α 1.0638 Ha
17 - 0 α 1.13255 Ha
18 - 0 α 1.53882 Ha
19 - 0 α 1.86306 Ha
20 - 0 α 1.86306 Ha
21 - 0 α 1.88435 Ha
22 - 0 α 1.88435 Ha
23 - 0 α 2.28011 Ha
24 - 0 α 2.28011 Ha
25 - 0 α 2.66832 Ha
26 - 0 α 2.89719 Ha
27 - 0 α 2.89719 Ha
28 - 0 α 3.18396 Ha
29 - 0 α 3.94758 Ha
30 - 0 α 4.29908 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Quote

LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS')