GENERAL INFO
| Title: | /calcs/01_Delta_ST/01_R2_DPA/02_DPM/n_3 _SP_T_ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320535 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Santiago Piera, Raul |
| Formula: | C46H30 |
| Calculation type: | Single point Structure |
| Method(s): | UPBE1PBE |
MOLECULAR INFO
| Charge / Multiplicity: | 0 3 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1769.12582681 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1769.1258268 | Eh |
Spin
S^2
S**2 before annihilation = 2.1579Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0012 | -0.0010 | -0.0013 | 0.0020 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -181.1365 | -232.2597 | -264.7910 | 0.0019 | 0.3943 | 0.2460 |
Report data
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