GENERAL INFO
| Title: | /calcs/02_Protected_Couplers/02_R2_DADPA/02_DPM/04_CN _SP_S_ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320362 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Santiago Piera, Raul |
| Formula: | C38H22N4 |
| Calculation type: | Single point Structure |
| Method(s): | UPBE1PBE |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1678.56873050 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1678.5687305 | Eh |
Spin
S^2
S**2 before annihilation = 0.9811Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0000 | 0.0000 | 0.0000 | 0.0000 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -142.7247 | -244.9594 | -236.7818 | 12.4087 | 2.3610 | -15.2398 |
Report data
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