GENERAL INFO
| Title: | /calcs/01_Delta_ST/01_R2_DPA/03_PDM/n_2 _SP_T_ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320563 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Santiago Piera, Raul |
| Formula: | C42H20Cl8 |
| Calculation type: | Single point Structure |
| Method(s): | UPBE1PBE |
MOLECULAR INFO
| Charge / Multiplicity: | 0 3 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -5291.30768611 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5291.3076861 | Eh |
Spin
S^2
S**2 before annihilation = 2.1941Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0044 | -0.0002 | -0.0018 | 0.0047 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -278.5550 | -286.8966 | -350.2760 | 0.0022 | 0.2519 | 0.3738 |
Report data
This HTML file
