GENERAL INFO
| Title: | /calcs/01_Delta_ST/02_R2_DADPA/03_PDM/n_2 _SP_S_ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320513 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Santiago Piera, Raul |
| Formula: | C40H18Cl8N2 |
| Calculation type: | Single point Structure |
| Method(s): | UPBE1PBE |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -5323.38785142 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5323.3878514 | Eh |
Spin
S^2
S**2 before annihilation = 1.2443Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0028 | -0.0008 | 0.0239 | 0.0241 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -287.8618 | -288.9570 | -346.7311 | -17.5082 | 0.2877 | 0.2743 |
Report data
This HTML file
