WebMO Job Summary

9: C2H4, 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 C2H4
Symmetry D2H
Basis 6-31G(d)
RB3LYP Energy -78.5874576697 Hartree
Dipole Moment 0.0000 Debye
Server localhost (15490)
CPU time 1.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 146.8345048 4.89787187375
b 30.0463170 1.00223725441
c 24.9424219 0.83198963931

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 AG 2 - -10.18423 Ha
2 B1U 2 - -10.18334 Ha
3 AG 2 - -0.75471 Ha
4 B1U 2 - -0.5773 Ha
5 B2U 2 - -0.46488 Ha
6 AG 2 - -0.41612 Ha
7 B3G 2 - -0.35343 Ha
8 B3U 2 - -0.26655 Ha
9 B2G 0 - 0.01872 Ha
10 AG 0 - 0.12227 Ha
11 B2U 0 - 0.14044 Ha
12 B1U 0 - 0.15771 Ha
13 B3G 0 - 0.24405 Ha
14 B1U 0 - 0.33206 Ha
15 AG 0 - 0.48037 Ha
16 B3U 0 - 0.54853 Ha
17 B2U 0 - 0.56885 Ha
18 B2G 0 - 0.63727 Ha
19 AG 0 - 0.65499 Ha
20 B1U 0 - 0.69889 Ha
21 B2U 0 - 0.84778 Ha
22 B3G 0 - 0.87237 Ha
23 B1U 0 - 0.93164 Ha
24 AG 0 - 0.94108 Ha
25 B1U 0 - 1.10561 Ha
26 B3G 0 - 1.21707 Ha
27 B3U 0 - 1.46268 Ha
28 B1G 0 - 1.54524 Ha
29 AU 0 - 1.83264 Ha
30 AG 0 - 1.89083 Ha
31 B2U 0 - 1.98785 Ha
32 AG 0 - 2.08823 Ha
33 B1U 0 - 2.28635 Ha
34 B2G 0 - 2.3859 Ha
35 B3G 0 - 2.69999 Ha
36 B1U 0 - 2.70491 Ha
37 AG 0 - 4.09681 Ha
38 B1U 0 - 4.24652 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Quote

THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905