GENERAL INFO
| Title: | /calcs/01_Delta_ST/02_R2_DADPA/02_DPM/n_0 _SP_S_ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320491 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Santiago Piera, Raul |
| Formula: | C32H22N2 |
| Calculation type: | Single point Structure |
| Method(s): | UPBE1PBE |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1340.73814465 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1340.7381446 | Eh |
Spin
S^2
S**2 before annihilation = 0.9048Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0003 | 0.0005 | 0.0864 | 0.0864 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -150.0255 | -175.9262 | -190.7188 | -8.9284 | 0.6384 | 0.0714 |
Report data
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