GENERAL INFO
| Title: | /calcs/01_Delta_ST/02_R2_DADPA/02_DPM/n_3 _SP_S_ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320487 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Santiago Piera, Raul |
| Formula: | C44H28N2 |
| Calculation type: | Single point Structure |
| Method(s): | UPBE1PBE |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1801.21539364 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1801.2153936 | Eh |
Spin
S^2
S**2 before annihilation = 1.3679Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0010 | -0.0004 | 0.0523 | 0.0524 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -188.9674 | -233.1830 | -263.6278 | -21.0388 | 0.6333 | 0.1085 |
Report data
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