GENERAL INFO
| Title: | /calcs/01_Delta_ST/02_R2_DADPA/02_DPM/n_1 _SP_S_ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320495 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Santiago Piera, Raul |
| Formula: | C36H24N2 |
| Calculation type: | Single point Structure |
| Method(s): | UPBE1PBE |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1494.24357253 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1494.2435725 | Eh |
Spin
S^2
S**2 before annihilation = 1.0875Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0006 | 0.0000 | 0.0730 | 0.0730 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -165.0269 | -194.9744 | -215.1638 | -13.1182 | 0.6089 | 0.0763 |
Report data
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